4-(3-cyanophenyl)-2,6-bis(1,2,3,4,5,6,7,8-octamethylcarbazol-9-yl)benzonitrile

C54H54N4 — CID 149474992

IUPAC4-(3-cyanophenyl)-2,6-bis(1,2,3,4,5,6,7,8-octamethylcarbazol-9-yl)benzonitrile
SMILESCc1c(C)c(C)c2c(c1C)c1c(C)c(C)c(C)c(C)c1n2-c1cc(-c2cccc(C#N)c2)cc(-n2c3c(C)c(C)c(C)c(C)c3c3c(C)c(C)c(C)c(C)c32)c1C#N
InChIInChI=1S/C54H54N4/c1-25-29(5)37(13)51-47(33(25)9)48-34(10)26(2)30(6)38(14)52(48)57(51)45-21-43(42-19-17-18-41(20-42)23-55)22-46(44(45)24-56)58-53-39(15)31(7)27(3)35(11)49(53)50-36(12)28(4)32(8)40(16)54(50)58/h17-22H,1-16H3
InChIKeyZCCLINQOMVSNDD-UHFFFAOYSA-N
MW759.05 g/mol
LogP14.23
Rot. Bonds3

About 4-(3-cyanophenyl)-2,6-bis(1,2,3,4,5,6,7,8-octamethylcarbazol-9-yl)benzonitrile

4-(3-cyanophenyl)-2,6-bis(1,2,3,4,5,6,7,8-octamethylcarbazol-9-yl)benzonitrile (PubChem CID 149474992) has the molecular formula C54H54N4 and a molecular weight of 759.05 g/mol. Its IUPAC name is 4-(3-cyanophenyl)-2,6-bis(1,2,3,4,5,6,7,8-octamethylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-cyanophenyl)-2,6-bis(1,2,3,4,5,6,7,8-octamethylcarbazol-9-yl)benzonitrile
PubChem CID149474992
Molecular FormulaC54H54N4
Molecular Weight759.05 g/mol
Exact Mass758.43
IUPAC Name4-(3-cyanophenyl)-2,6-bis(1,2,3,4,5,6,7,8-octamethylcarbazol-9-yl)benzonitrile
SMILESCc1c(C)c(C)c2c(c1C)c1c(C)c(C)c(C)c(C)c1n2-c1cc(-c2cccc(C#N)c2)cc(-n2c3c(C)c(C)c(C)c(C)c3c3c(C)c(C)c(C)c(C)c32)c1C#N
InChIInChI=1S/C54H54N4/c1-25-29(5)37(13)51-47(33(25)9)48-34(10)26(2)30(6)38(14)52(48)57(51)45-21-43(42-19-17-18-41(20-42)23-55)22-46(44(45)24-56)58-53-39(15)31(7)27(3)35(11)49(53)50-36(12)28(4)32(8)40(16)54(50)58/h17-22H,1-16H3
InChIKeyZCCLINQOMVSNDD-UHFFFAOYSA-N
XLogP14.23
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.05
LogP ≤ 514.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-cyanophenyl)-2,6-bis(4,5-dimethylcarbazol-9-yl)benzonitrile
CID 158776967
4-(3-cyanophenyl)-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 155646771
2,6-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 155377762
9-[2-cyano-5-(3-cyanophenyl)-3-(3,6-diisocyanocarbazol-9-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 155646994
5-[9-[2-cyano-5-(3-cyanophenyl)-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 142465799
3-(3,5-difluoro-4-methylphenyl)benzonitrile
CID 158541554
2-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-6-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 155646809
2,6-bis[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 155377522
2,6-bis[2,7-bis(3-cyanophenyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 159473488
4-(3-cyanophenyl)-2-(3-methylcarbazol-9-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162180279
2,6-bis[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 155377637
4-(3-cyanophenyl)-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 146238092

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanophenyl)-2,6-bis(1,2,3,4,5,6,7,8-octamethylcarbazol-9-yl)benzonitrile?
The IUPAC name of 4-(3-cyanophenyl)-2,6-bis(1,2,3,4,5,6,7,8-octamethylcarbazol-9-yl)benzonitrile (CID 149474992) is 4-(3-cyanophenyl)-2,6-bis(1,2,3,4,5,6,7,8-octamethylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 4-(3-cyanophenyl)-2,6-bis(1,2,3,4,5,6,7,8-octamethylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 4-(3-cyanophenyl)-2,6-bis(1,2,3,4,5,6,7,8-octamethylcarbazol-9-yl)benzonitrile is Cc1c(C)c(C)c2c(c1C)c1c(C)c(C)c(C)c(C)c1n2-c1cc(-c2cccc(C#N)c2)cc(-n2c3c(C)c(C)c(C)c(C)c3c3c(C)c(C)c(C)c(C)c32)c1C#N.
What is the InChIKey of 4-(3-cyanophenyl)-2,6-bis(1,2,3,4,5,6,7,8-octamethylcarbazol-9-yl)benzonitrile?
The InChIKey is ZCCLINQOMVSNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54N4/c1-25-29(5)37(13)51-47(33(25)9)48-34(10)26(2)30(6)38(14)52(48)57(51)45-21-43(42-19-17-18-41(20-42)23-55)22-46(44(45)24-56)58-53-39(15)31(7)27(3)35(11)49(53)50-36(12)28(4)32(8)40(16)54(50)58/h17-22H,1-16H3.
What are the key properties of 4-(3-cyanophenyl)-2,6-bis(1,2,3,4,5,6,7,8-octamethylcarbazol-9-yl)benzonitrile?
4-(3-cyanophenyl)-2,6-bis(1,2,3,4,5,6,7,8-octamethylcarbazol-9-yl)benzonitrile has a molecular weight of 759.05 g/mol, XLogP of 14.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanophenyl)-2,6-bis(1,2,3,4,5,6,7,8-octamethylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 149474992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).