Mrv1652306031606482D          

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M  END
> <DATABASE_ID>
CHEM043304

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(=C(OP2OC3=CC=CC=C3C3=CC=CC=C3O2)C(=C1)C(C)(C)C)C1=C(OP2OC3=CC=CC=C3C3=CC=CC=C3O2)C(=CC(OC)=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H44O8P2/c1-45(2,3)37-27-29(47-7)25-35(43(37)53-55-49-39-21-13-9-17-31(39)32-18-10-14-22-40(32)50-55)36-26-30(48-8)28-38(46(4,5)6)44(36)54-56-51-41-23-15-11-19-33(41)34-20-12-16-24-42(34)52-56/h9-28H,1-8H3

> <INCHI_KEY>
WUFGFUAXCBPGOL-UHFFFAOYSA-N

> <FORMULA>
C46H44O8P2

> <MOLECULAR_WEIGHT>
786.798

> <EXACT_MASS>
786.251142373

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
81.54899044537882

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(3,3'-di-tert-butyl-2'-{8,10-dioxa-9-phosphatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2,4,6,11,13-hexaen-9-yloxy}-5,5'-dimethoxy-[1,1'-biphenyl]-2-yl)oxy]-8,10-dioxa-9-phosphatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2,4,6,11,13-hexaene

> <ALOGPS_LOGP>
9.40

> <JCHEM_LOGP>
13.5644

> <ALOGPS_LOGS>
-7.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6068215035473837

> <JCHEM_POLAR_SURFACE_AREA>
73.84000000000002

> <JCHEM_REFRACTIVITY>
222.1118000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.65e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[(3,3'-di-tert-butyl-2'-{8,10-dioxa-9-phosphatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2,4,6,11,13-hexaen-9-yloxy}-5,5'-dimethoxy-[1,1'-biphenyl]-2-yl)oxy]-8,10-dioxa-9-phosphatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2,4,6,11,13-hexaene

> <JCHEM_VEBER_RULE>
0

> <NAME>
6,6'-[(3,3'-di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diyl)bis(oxy)]bis(dibenzo[d,f][1,3,2]dioxaphosphepine)

> <CAS>
121627-17-6

$$$$