4-[4-cyano-3-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile

C52H34N4 — CID 138736274

IUPAC4-[4-cyano-3-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1cc(-c2ccc(C#N)c(-n3c4ccccc4c4cc(-c5ccccc5C)ccc43)c2)ccc1C#N
InChIInChI=1S/C52H34N4/c1-33-11-3-5-13-41(33)37-23-25-49-45(27-37)43-15-7-9-17-47(43)55(49)51-29-35(19-21-39(51)31-53)36-20-22-40(32-54)52(30-36)56-48-18-10-8-16-44(48)46-28-38(24-26-50(46)56)42-14-6-4-12-34(42)2/h3-30H,1-2H3
InChIKeyORSPCBMFKYKEIK-UHFFFAOYSA-N
MW714.87 g/mol
LogP13.24
Rot. Bonds5

About 4-[4-cyano-3-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile

4-[4-cyano-3-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile (PubChem CID 138736274) has the molecular formula C52H34N4 and a molecular weight of 714.87 g/mol. Its IUPAC name is 4-[4-cyano-3-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-cyano-3-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
PubChem CID138736274
Molecular FormulaC52H34N4
Molecular Weight714.87 g/mol
Exact Mass714.28
IUPAC Name4-[4-cyano-3-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1cc(-c2ccc(C#N)c(-n3c4ccccc4c4cc(-c5ccccc5C)ccc43)c2)ccc1C#N
InChIInChI=1S/C52H34N4/c1-33-11-3-5-13-41(33)37-23-25-49-45(27-37)43-15-7-9-17-47(43)55(49)51-29-35(19-21-39(51)31-53)36-20-22-40(32-54)52(30-36)56-48-18-10-8-16-44(48)46-28-38(24-26-50(46)56)42-14-6-4-12-34(42)2/h3-30H,1-2H3
InChIKeyORSPCBMFKYKEIK-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-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,5-bis[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 138729658
2,6-bis[3-(2-methylphenyl)carbazol-9-yl]-4-(2-methyl-4-pyridinyl)benzonitrile
CID 134292730
2-[3,5-bis[3-(2-methylphenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 142452378
9-[2-[3-(3-carbazol-9-yl-4-cyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155080542
2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 155217558
2,6-bis[3-(2-methylphenyl)carbazol-9-yl]-4-(6-phenyl-2-pyridinyl)benzonitrile
CID 155216720
4-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(2-methylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 139496044
9-[5-[3-(2-carbazol-9-ylphenyl)phenyl]-2-cyanophenyl]carbazole-2,6-dicarbonitrile
CID 155604852
3-(2-carbazol-9-ylphenyl)-9-(2-methylphenyl)carbazole
CID 164986167
3-[4-[5-cyano-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 138713139
2-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzonitrile
CID 138736607
2,6-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-(2-methyl-4-pyridinyl)benzonitrile
CID 134293052

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-3-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[4-cyano-3-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile (CID 138736274) is 4-[4-cyano-3-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[4-cyano-3-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[4-cyano-3-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile is Cc1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1cc(-c2ccc(C#N)c(-n3c4ccccc4c4cc(-c5ccccc5C)ccc43)c2)ccc1C#N.
What is the InChIKey of 4-[4-cyano-3-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile?
The InChIKey is ORSPCBMFKYKEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4/c1-33-11-3-5-13-41(33)37-23-25-49-45(27-37)43-15-7-9-17-47(43)55(49)51-29-35(19-21-39(51)31-53)36-20-22-40(32-54)52(30-36)56-48-18-10-8-16-44(48)46-28-38(24-26-50(46)56)42-14-6-4-12-34(42)2/h3-30H,1-2H3.
What are the key properties of 4-[4-cyano-3-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile?
4-[4-cyano-3-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile 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 4-[4-cyano-3-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 138736274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).