3-[9-(2,6-dimethylphenyl)-2-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,2-dicarbonitrile

C52H34N4 — CID 134598309

IUPAC3-[9-(2,6-dimethylphenyl)-2-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,2-dicarbonitrile
SMILESCc1cccc(C)c1-n1c2ccccc2c2ccc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c(-c3cccc(C#N)c3C#N)c21
InChIInChI=1S/C52H34N4/c1-33-13-11-14-34(2)51(33)56-46-22-10-9-20-40(46)42-25-28-49(50(52(42)56)41-21-12-19-39(31-53)45(41)32-54)55-47-26-23-37(35-15-5-3-6-16-35)29-43(47)44-30-38(24-27-48(44)55)36-17-7-4-8-18-36/h3-30H,1-2H3
InChIKeyVHRYCFFFNGUWOT-UHFFFAOYSA-N
MW714.87 g/mol
LogP13.24
Rot. Bonds5

About 3-[9-(2,6-dimethylphenyl)-2-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,2-dicarbonitrile

3-[9-(2,6-dimethylphenyl)-2-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,2-dicarbonitrile (PubChem CID 134598309) has the molecular formula C52H34N4 and a molecular weight of 714.87 g/mol. Its IUPAC name is 3-[9-(2,6-dimethylphenyl)-2-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-[9-(2,6-dimethylphenyl)-2-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,2-dicarbonitrile
PubChem CID134598309
Molecular FormulaC52H34N4
Molecular Weight714.87 g/mol
Exact Mass714.28
IUPAC Name3-[9-(2,6-dimethylphenyl)-2-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,2-dicarbonitrile
SMILESCc1cccc(C)c1-n1c2ccccc2c2ccc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c(-c3cccc(C#N)c3C#N)c21
InChIInChI=1S/C52H34N4/c1-33-13-11-14-34(2)51(33)56-46-22-10-9-20-40(46)42-25-28-49(50(52(42)56)41-21-12-19-39(31-53)45(41)32-54)55-47-26-23-37(35-15-5-3-6-16-35)29-43(47)44-30-38(24-27-48(44)55)36-17-7-4-8-18-36/h3-30H,1-2H3
InChIKeyVHRYCFFFNGUWOT-UHFFFAOYSA-N
XLogP13.24
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.87
LogP ≤ 513.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,3-dicarbonitrile
CID 134604428
2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,4-dicarbonitrile
CID 134604326
2-[2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
CID 175219290
2,6-di(carbazol-9-yl)-4-(2,6-dimethylphenyl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 146631082
3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]benzene-1,2-dicarbonitrile
CID 122414420
4-[4-cyano-3-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 138736274
2,6-bis(2-carbazol-9-ylphenyl)-4-(3,6-diphenylcarbazol-9-yl)-3,5-diphenylbenzonitrile
CID 137368880
4-(2-carbazol-9-ylphenyl)-2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)benzonitrile
CID 139507138
2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-3-isocyanobenzonitrile
CID 140877357
1,3-bis(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile
CID 159858777
5-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile
CID 134598305
4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]phenyl]benzonitrile
CID 139495805

Frequently Asked Questions

What is the IUPAC name of 3-[9-(2,6-dimethylphenyl)-2-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,2-dicarbonitrile?
The IUPAC name of 3-[9-(2,6-dimethylphenyl)-2-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,2-dicarbonitrile (CID 134598309) is 3-[9-(2,6-dimethylphenyl)-2-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-[9-(2,6-dimethylphenyl)-2-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-[9-(2,6-dimethylphenyl)-2-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,2-dicarbonitrile is Cc1cccc(C)c1-n1c2ccccc2c2ccc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c(-c3cccc(C#N)c3C#N)c21.
What is the InChIKey of 3-[9-(2,6-dimethylphenyl)-2-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,2-dicarbonitrile?
The InChIKey is VHRYCFFFNGUWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4/c1-33-13-11-14-34(2)51(33)56-46-22-10-9-20-40(46)42-25-28-49(50(52(42)56)41-21-12-19-39(31-53)45(41)32-54)55-47-26-23-37(35-15-5-3-6-16-35)29-43(47)44-30-38(24-27-48(44)55)36-17-7-4-8-18-36/h3-30H,1-2H3.
What are the key properties of 3-[9-(2,6-dimethylphenyl)-2-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,2-dicarbonitrile?
3-[9-(2,6-dimethylphenyl)-2-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,2-dicarbonitrile has a molecular weight of 714.87 g/mol, XLogP of 13.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(2,6-dimethylphenyl)-2-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 134598309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).