4,5-bis(1,8-dimethylcarbazol-9-yl)-2-(2,4-dimethylphenyl)benzonitrile

C43H35N3 — CID 161289757

IUPAC4,5-bis(1,8-dimethylcarbazol-9-yl)-2-(2,4-dimethylphenyl)benzonitrile
SMILESCc1ccc(-c2cc(-n3c4c(C)cccc4c4cccc(C)c43)c(-n3c4c(C)cccc4c4cccc(C)c43)cc2C#N)c(C)c1
InChIInChI=1S/C43H35N3/c1-25-19-20-32(30(6)21-25)37-23-39(46-42-28(4)13-9-17-35(42)36-18-10-14-29(5)43(36)46)38(22-31(37)24-44)45-40-26(2)11-7-15-33(40)34-16-8-12-27(3)41(34)45/h7-23H,1-6H3
InChIKeyFPZXIZCGILHIPL-UHFFFAOYSA-N
MW593.77 g/mol
LogP11.27
Rot. Bonds3

About 4,5-bis(1,8-dimethylcarbazol-9-yl)-2-(2,4-dimethylphenyl)benzonitrile

4,5-bis(1,8-dimethylcarbazol-9-yl)-2-(2,4-dimethylphenyl)benzonitrile (PubChem CID 161289757) has the molecular formula C43H35N3 and a molecular weight of 593.77 g/mol. Its IUPAC name is 4,5-bis(1,8-dimethylcarbazol-9-yl)-2-(2,4-dimethylphenyl)benzonitrile.

Molecular Properties

Compound Name4,5-bis(1,8-dimethylcarbazol-9-yl)-2-(2,4-dimethylphenyl)benzonitrile
PubChem CID161289757
Molecular FormulaC43H35N3
Molecular Weight593.77 g/mol
Exact Mass593.28
IUPAC Name4,5-bis(1,8-dimethylcarbazol-9-yl)-2-(2,4-dimethylphenyl)benzonitrile
SMILESCc1ccc(-c2cc(-n3c4c(C)cccc4c4cccc(C)c43)c(-n3c4c(C)cccc4c4cccc(C)c43)cc2C#N)c(C)c1
InChIInChI=1S/C43H35N3/c1-25-19-20-32(30(6)21-25)37-23-39(46-42-28(4)13-9-17-35(42)36-18-10-14-29(5)43(36)46)38(22-31(37)24-44)45-40-26(2)11-7-15-33(40)34-16-8-12-27(3)41(34)45/h7-23H,1-6H3
InChIKeyFPZXIZCGILHIPL-UHFFFAOYSA-N
XLogP11.27
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.77
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-bis(1,8-dimethylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile;9-[4-(1,8-dimethylcarbazol-9-yl)-2-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]phenyl]-1,8-dimethylcarbazole
CID 159209598
4,5-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,6-diphenyl-4-pyridinyl)benzonitrile
CID 134302040
4,5-bis[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile
CID 146617377
3,5-bis(1,8-dimethylcarbazol-9-yl)-4-(3,5-dimethylphenyl)benzonitrile
CID 134295540
2-(4-cyano-2-fluorophenyl)-4,5-bis(2-methylcarbazol-9-yl)benzonitrile
CID 153303201
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
2-(2,6-dimethyl-4-pyridinyl)-4,5-bis(2-methylcarbazol-9-yl)benzonitrile
CID 134292728
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
2,4,5,6-tetrakis(1,8-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 122552306
2-[3-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-5-methylbenzonitrile
CID 162054405
4,5-bis(2,7-dimethylcarbazol-9-yl)-2-[3-(trifluoromethyl)phenyl]benzonitrile
CID 162610904

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(1,8-dimethylcarbazol-9-yl)-2-(2,4-dimethylphenyl)benzonitrile?
The IUPAC name of 4,5-bis(1,8-dimethylcarbazol-9-yl)-2-(2,4-dimethylphenyl)benzonitrile (CID 161289757) is 4,5-bis(1,8-dimethylcarbazol-9-yl)-2-(2,4-dimethylphenyl)benzonitrile.
What is the SMILES notation for 4,5-bis(1,8-dimethylcarbazol-9-yl)-2-(2,4-dimethylphenyl)benzonitrile?
The canonical SMILES for 4,5-bis(1,8-dimethylcarbazol-9-yl)-2-(2,4-dimethylphenyl)benzonitrile is Cc1ccc(-c2cc(-n3c4c(C)cccc4c4cccc(C)c43)c(-n3c4c(C)cccc4c4cccc(C)c43)cc2C#N)c(C)c1.
What is the InChIKey of 4,5-bis(1,8-dimethylcarbazol-9-yl)-2-(2,4-dimethylphenyl)benzonitrile?
The InChIKey is FPZXIZCGILHIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35N3/c1-25-19-20-32(30(6)21-25)37-23-39(46-42-28(4)13-9-17-35(42)36-18-10-14-29(5)43(36)46)38(22-31(37)24-44)45-40-26(2)11-7-15-33(40)34-16-8-12-27(3)41(34)45/h7-23H,1-6H3.
What are the key properties of 4,5-bis(1,8-dimethylcarbazol-9-yl)-2-(2,4-dimethylphenyl)benzonitrile?
4,5-bis(1,8-dimethylcarbazol-9-yl)-2-(2,4-dimethylphenyl)benzonitrile has a molecular weight of 593.77 g/mol, XLogP of 11.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(1,8-dimethylcarbazol-9-yl)-2-(2,4-dimethylphenyl)benzonitrile is sourced from PubChem (CID 161289757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).