4,5-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,6-diphenyl-4-pyridinyl)benzonitrile

C80H62N4 — CID 134302040

IUPAC4,5-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,6-diphenyl-4-pyridinyl)benzonitrile
SMILESCc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4C)ccc2n3-c2cc(C#N)c(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)cc2-n2c3ccc(-c4ccc(C)cc4C)cc3c3cc(-c4ccc(C)cc4C)ccc32)c(C)c1
InChIInChI=1S/C80H62N4/c1-48-19-27-64(52(5)35-48)58-23-31-75-69(39-58)70-40-59(65-28-20-49(2)36-53(65)6)24-32-76(70)83(75)79-45-63(47-81)68(62-43-73(56-15-11-9-12-16-56)82-74(44-62)57-17-13-10-14-18-57)46-80(79)84-77-33-25-60(66-29-21-50(3)37-54(66)7)41-71(77)72-42-61(26-34-78(72)84)67-30-22-51(4)38-55(67)8/h9-46H,1-8H3
InChIKeyPVSBVVCWJZTODP-UHFFFAOYSA-N
MW1079.40 g/mol
LogP21.28
Rot. Bonds9

About 4,5-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,6-diphenyl-4-pyridinyl)benzonitrile

4,5-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,6-diphenyl-4-pyridinyl)benzonitrile (PubChem CID 134302040) has the molecular formula C80H62N4 and a molecular weight of 1079.40 g/mol. Its IUPAC name is 4,5-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,6-diphenyl-4-pyridinyl)benzonitrile.

Molecular Properties

Compound Name4,5-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,6-diphenyl-4-pyridinyl)benzonitrile
PubChem CID134302040
Molecular FormulaC80H62N4
Molecular Weight1079.40 g/mol
Exact Mass1078.50
IUPAC Name4,5-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,6-diphenyl-4-pyridinyl)benzonitrile
SMILESCc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4C)ccc2n3-c2cc(C#N)c(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)cc2-n2c3ccc(-c4ccc(C)cc4C)cc3c3cc(-c4ccc(C)cc4C)ccc32)c(C)c1
InChIInChI=1S/C80H62N4/c1-48-19-27-64(52(5)35-48)58-23-31-75-69(39-58)70-40-59(65-28-20-49(2)36-53(65)6)24-32-76(70)83(75)79-45-63(47-81)68(62-43-73(56-15-11-9-12-16-56)82-74(44-62)57-17-13-10-14-18-57)46-80(79)84-77-33-25-60(66-29-21-50(3)37-54(66)7)41-71(77)72-42-61(26-34-78(72)84)67-30-22-51(4)38-55(67)8/h9-46H,1-8H3
InChIKeyPVSBVVCWJZTODP-UHFFFAOYSA-N
XLogP21.28
TPSA46.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001079.40
LogP ≤ 521.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 138729257
9-[5-cyano-2-(3,6-dicyanocarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)phenyl]carbazole-3,6-dicarbonitrile
CID 134292915
2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 155217558
2,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 138729264
4-[3-(2,4-dimethylphenyl)carbazol-9-yl]-5-methyl-2-pyridin-4-ylbenzonitrile
CID 138565529
4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 156511324
2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 155217531
9-[2-(2-carbazol-9-ylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-bis(2,4-dimethylphenyl)carbazole
CID 155462522
9-[2-(2-carbazol-9-ylphenyl)-3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4-dimethylphenyl)carbazole
CID 155463382
4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[4-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-5-cyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 138713572
4,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenyl-4-pyridinyl)benzonitrile
CID 134302142
4,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile;9-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(2,6-diphenyl-4-pyridinyl)-5-isocyanophenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole;9-[4-(2,6-diphenyl-4-pyridinyl)-5-isocyano-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-3-(2,4,6-trimethylphenyl)carbazole
CID 157072749

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,6-diphenyl-4-pyridinyl)benzonitrile?
The IUPAC name of 4,5-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,6-diphenyl-4-pyridinyl)benzonitrile (CID 134302040) is 4,5-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,6-diphenyl-4-pyridinyl)benzonitrile.
What is the SMILES notation for 4,5-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,6-diphenyl-4-pyridinyl)benzonitrile?
The canonical SMILES for 4,5-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,6-diphenyl-4-pyridinyl)benzonitrile is Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4C)ccc2n3-c2cc(C#N)c(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)cc2-n2c3ccc(-c4ccc(C)cc4C)cc3c3cc(-c4ccc(C)cc4C)ccc32)c(C)c1.
What is the InChIKey of 4,5-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,6-diphenyl-4-pyridinyl)benzonitrile?
The InChIKey is PVSBVVCWJZTODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H62N4/c1-48-19-27-64(52(5)35-48)58-23-31-75-69(39-58)70-40-59(65-28-20-49(2)36-53(65)6)24-32-76(70)83(75)79-45-63(47-81)68(62-43-73(56-15-11-9-12-16-56)82-74(44-62)57-17-13-10-14-18-57)46-80(79)84-77-33-25-60(66-29-21-50(3)37-54(66)7)41-71(77)72-42-61(26-34-78(72)84)67-30-22-51(4)38-55(67)8/h9-46H,1-8H3.
What are the key properties of 4,5-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,6-diphenyl-4-pyridinyl)benzonitrile?
4,5-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,6-diphenyl-4-pyridinyl)benzonitrile has a molecular weight of 1079.40 g/mol, XLogP of 21.28, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,6-diphenyl-4-pyridinyl)benzonitrile is sourced from PubChem (CID 134302040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).