ContaminantDB: 3,3,7,7-tetramethyl-1,1,1,5,5-pentaphenyl-2,4,6-trioxa-1,3,5,7-tetrasilaoctane

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 10:12:00 UTC

Update Date

2016-11-09 01:22:48 UTC

Accession Number

CHEM042791

Identification

Common Name

3,3,7,7-tetramethyl-1,1,1,5,5-pentaphenyl-2,4,6-trioxa-1,3,5,7-tetrasilaoctane

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₅H₄₀O₃Si₄

Average Molecular Mass

621.042 g/mol

Monoisotopic Mass

620.205 g/mol

CAS Registry Number

Not Available

IUPAC Name

3,3,7,7-tetramethyl-1,1,1,5,5-pentaphenyl-2,4,6-trioxa-1,3,5,7-tetrasilaoctane

Traditional Name

3,3,7,7-tetramethyl-1,1,1,5,5-pentaphenyl-2,4,6-trioxa-1,3,5,7-tetrasilaoctane

SMILES

C[Si](C)(C)O[Si](O[Si](C)(C)O[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C35H40O3Si4/c1-39(2,3)36-42(34-27-17-9-18-28-34,35-29-19-10-20-30-35)38-40(4,5)37-41(31-21-11-6-12-22-31,32-23-13-7-14-24-32)33-25-15-8-16-26-33/h6-30H,1-5H3

InChI Key

FQOSRLOKKOEXAR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Trialkylheterosilane
Organoheterosilane
Organic metalloid salt
Organic oxygen compound
Hydrocarbon derivative
Organic salt
Organosilicon compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	8.7e-06 g/L	ALOGPS
logP	8.75	ALOGPS
logP	11.06	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	27.69 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	160.65 m³·mol⁻¹	ChemAxon
Polarizability	64.16 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0010009000-9bf47b091309210d8c5a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a59-2193010000-04db55f879bfe3a94ade	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9052011000-a719a95384b14515d149	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0gb9-0000009000-022663b6705ee374c71e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003v-1159012000-e24c8e79cf26aef09698	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9023011000-19ca629cf4f2170d049e	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

3,3,7,7-tetramethyl-1,1,1,5,5-pentaphenyl-2,4,6-trioxa-1,3,5,7-tetrasilaoctane (CHEM042791)

Structure for CHEM042791: 3,3,7,7-tetramethyl-1,1,1,5,5-pentaphenyl-2,4,6-trioxa-1,3,5,7-tetrasilaoctane