4-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-3-[5-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile

C61H32F3N7 — CID 159091556

IUPAC4-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-3-[5-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3c(C)cccc3C(F)(F)F)c(-c3cc(C#N)ccc3-n3c4ccccc4c4cc(-c5cc(C#N)cc([N+]#[C-])c5)ccc43)c2)c1
InChIInChI=1S/C61H32F3N7/c1-36-9-8-12-54(61(62,63)64)60(36)49-19-18-46(70-55-13-6-4-10-47(55)52-30-40(16-21-57(52)70)42-23-38(34-66)25-44(28-42)68-2)32-50(49)51-27-37(33-65)15-20-58(51)71-56-14-7-5-11-48(56)53-31-41(17-22-59(53)71)43-24-39(35-67)26-45(29-43)69-3/h4-32H,1H3
InChIKeyORGMUBAFQYTEGS-UHFFFAOYSA-N
MW919.97 g/mol
LogP16.59
Rot. Bonds6

About 4-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-3-[5-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile

4-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-3-[5-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile (PubChem CID 159091556) has the molecular formula C61H32F3N7 and a molecular weight of 919.97 g/mol. Its IUPAC name is 4-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-3-[5-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-3-[5-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
PubChem CID159091556
Molecular FormulaC61H32F3N7
Molecular Weight919.97 g/mol
Exact Mass919.27
IUPAC Name4-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-3-[5-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3c(C)cccc3C(F)(F)F)c(-c3cc(C#N)ccc3-n3c4ccccc4c4cc(-c5cc(C#N)cc([N+]#[C-])c5)ccc43)c2)c1
InChIInChI=1S/C61H32F3N7/c1-36-9-8-12-54(61(62,63)64)60(36)49-19-18-46(70-55-13-6-4-10-47(55)52-30-40(16-21-57(52)70)42-23-38(34-66)25-44(28-42)68-2)32-50(49)51-27-37(33-65)15-20-58(51)71-56-14-7-5-11-48(56)53-31-41(17-22-59(53)71)43-24-39(35-67)26-45(29-43)69-3/h4-32H,1H3
InChIKeyORGMUBAFQYTEGS-UHFFFAOYSA-N
XLogP16.59
TPSA89.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.97
LogP ≤ 516.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2-methyl-6-(trifluoromethyl)phenyl]-5-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
CID 159108679
5-[9-[2-[2-[3-(3,5-diisocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 158282073
4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-3-[5-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 159056989
3-(3-carbazol-9-ylcarbazol-9-yl)-4-[2-(3-carbazol-9-ylcarbazol-9-yl)-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile;9-[2-[4-cyano-2-(3-cyano-6-isocyanocarbazol-9-yl)phenyl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile;9-[5-cyano-2-[2-(3-isocyanocarbazol-9-yl)-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile;3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 162068122
3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499448
4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 161215511
2,6-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
CID 158182761
3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(2-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138500039
3-[9-[2-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-5-isocyanobenzonitrile
CID 161451516
4-[3-(3,5-dimethylphenyl)carbazol-9-yl]-3-[2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 159565903
9-[3-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-5-isocyanophenyl]-4-[4-isocyano-2-(trifluoromethyl)phenyl]phenyl]-3,6-bis(3-methylphenyl)carbazole;9-[3-[2-[3,6-bis(4-methylphenyl)carbazol-9-yl]-5-isocyanophenyl]-4-[4-isocyano-2-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4-methylphenyl)carbazole;4-[2-[5-cyano-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile
CID 160637245
3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 138499755

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-3-[5-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile?
The IUPAC name of 4-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-3-[5-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile (CID 159091556) is 4-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-3-[5-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-3-[5-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 4-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-3-[5-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile is [C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3c(C)cccc3C(F)(F)F)c(-c3cc(C#N)ccc3-n3c4ccccc4c4cc(-c5cc(C#N)cc([N+]#[C-])c5)ccc43)c2)c1.
What is the InChIKey of 4-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-3-[5-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile?
The InChIKey is ORGMUBAFQYTEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H32F3N7/c1-36-9-8-12-54(61(62,63)64)60(36)49-19-18-46(70-55-13-6-4-10-47(55)52-30-40(16-21-57(52)70)42-23-38(34-66)25-44(28-42)68-2)32-50(49)51-27-37(33-65)15-20-58(51)71-56-14-7-5-11-48(56)53-31-41(17-22-59(53)71)43-24-39(35-67)26-45(29-43)69-3/h4-32H,1H3.
What are the key properties of 4-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-3-[5-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile?
4-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-3-[5-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile has a molecular weight of 919.97 g/mol, XLogP of 16.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-3-[5-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 159091556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).