Mrv1572004251606382D          

 35 36  0  0  0  0            999 V2000
   -9.1621   -0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4476   -0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7331   -0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0187   -0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3042   -0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5897   -0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8752   -0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608   -0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4463   -0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7318   -0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0174   -0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029   -0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261   -0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405   -0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550   -0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5140   -1.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0660   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695   -0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9242    2.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070   -1.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8111    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3721    1.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839   -0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6779    1.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521   -0.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041    0.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    0.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6984   -0.0184    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5916    0.9736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6589    0.0000    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
    8.6589   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6589    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4839   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8339    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  2  0  0  0  0
 27 22  2  0  0  0  0
 27 26  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 29 26  1  0  0  0  0
 29 28  2  0  0  0  0
 30 25  1  0  0  0  0
 30 27  1  0  0  0  0
 30 28  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  1  0  0  0  0
 34 31  1  0  0  0  0
 35 31  1  0  0  0  0
M  CHG  2  29   1  31  -1
M  END
> <DATABASE_ID>
CHEM009772

> <DATABASE_NAME>
chemdb

> <SMILES>
F[B-](F)(F)F.CCCCCCCCCCCCCCCCCC[N+]1=C2CCCN2C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C28H47N2.BF4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-29-26-21-17-18-22-27(26)30-25-20-23-28(29)30;2-1(3,4)5/h17-18,21-22H,2-16,19-20,23-25H2,1H3;/q+1;-1

> <INCHI_KEY>
FAUIFLPPOJIUIR-UHFFFAOYSA-N

> <FORMULA>
C28H47BF4N2

> <MOLECULAR_WEIGHT>
498.5

> <EXACT_MASS>
498.376842

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
56.09472664639395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-octadecyl-2,7-diazatricyclo[6.4.0.0²,⁶]dodeca-1(12),6,8,10-tetraen-7-ium; tetrafluoroboranuide

> <ALOGPS_LOGP>
6.87

> <JCHEM_LOGP>
4.992427019861588

> <ALOGPS_LOGS>
-7.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
8.809999999999999

> <JCHEM_REFRACTIVITY>
141.4472

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-octadecyl-2,7-diazatricyclo[6.4.0.0²,⁶]dodeca-1(12),6,8,10-tetraen-7-ium tetrafluoroborate

> <JCHEM_VEBER_RULE>
0

> <NAME>
1H-Pyrrolo[1,2-a]benzimidazolium, 2,3-dihydro-4-octadecyl-, tetrafluoroborate(1-)

> <CAS>
126931-72-4

$$$$