4-(3-cyano-5-methylphenyl)-2,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)benzonitrile

C53H34N6 — CID 159036284

IUPAC4-(3-cyano-5-methylphenyl)-2,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)benzonitrile
SMILESCc1cc(C#N)cc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6n(C)c5c43)c(C#N)cc2-n2c3ccccc3c3ccc4c5ccccc5n(C)c4c32)c1
InChIInChI=1S/C53H34N6/c1-31-24-32(29-54)26-33(25-31)43-28-48(58-46-18-10-6-14-37(46)41-22-20-39-35-12-4-8-16-44(35)56(2)50(39)52(41)58)34(30-55)27-49(43)59-47-19-11-7-15-38(47)42-23-21-40-36-13-5-9-17-45(36)57(3)51(40)53(42)59/h4-28H,1-3H3
InChIKeyISTPVRQYGPDBAW-UHFFFAOYSA-N
MW754.90 g/mol
LogP12.89
Rot. Bonds3

About 4-(3-cyano-5-methylphenyl)-2,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)benzonitrile

4-(3-cyano-5-methylphenyl)-2,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)benzonitrile (PubChem CID 159036284) has the molecular formula C53H34N6 and a molecular weight of 754.90 g/mol. Its IUPAC name is 4-(3-cyano-5-methylphenyl)-2,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-cyano-5-methylphenyl)-2,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)benzonitrile
PubChem CID159036284
Molecular FormulaC53H34N6
Molecular Weight754.90 g/mol
Exact Mass754.28
IUPAC Name4-(3-cyano-5-methylphenyl)-2,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)benzonitrile
SMILESCc1cc(C#N)cc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6n(C)c5c43)c(C#N)cc2-n2c3ccccc3c3ccc4c5ccccc5n(C)c4c32)c1
InChIInChI=1S/C53H34N6/c1-31-24-32(29-54)26-33(25-31)43-28-48(58-46-18-10-6-14-37(46)41-22-20-39-35-12-4-8-16-44(35)56(2)50(39)52(41)58)34(30-55)27-49(43)59-47-19-11-7-15-38(47)42-23-21-40-36-13-5-9-17-45(36)57(3)51(40)53(42)59/h4-28H,1-3H3
InChIKeyISTPVRQYGPDBAW-UHFFFAOYSA-N
XLogP12.89
TPSA67.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.90
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-cyano-3,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)phenyl]benzene-1,3-dicarbonitrile
CID 139538922
4-(3-cyano-5-methylphenyl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 159351324
5-[4-cyano-2,5-bis(2-cyanocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 139538845
4-(3-cyano-5-methylphenyl)-2,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 162123792
4-(3-cyanophenyl)-2,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 155377735
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 155427496
2-[5-[[11-[2-cyano-5-(3-cyanophenyl)-4-(11-methylindolo[2,3-a]carbazol-12-yl)phenyl]-12-methylindolo[2,3-a]carbazol-4-yl]methyl]indolo[3,2-c]carbazol-12-yl]-4-(3-cyanophenyl)-5-(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 155377911
2,5-bis(2,7-dimethylcarbazol-9-yl)-4-(3,5-dimethylphenyl)benzonitrile
CID 134295538
2,5-bis(2-methylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295588
2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427652
5-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 137386723
9-[2-cyano-4-(3-cyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]carbazole-3-carbonitrile
CID 155377727

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-5-methylphenyl)-2,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)benzonitrile?
The IUPAC name of 4-(3-cyano-5-methylphenyl)-2,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)benzonitrile (CID 159036284) is 4-(3-cyano-5-methylphenyl)-2,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)benzonitrile.
What is the SMILES notation for 4-(3-cyano-5-methylphenyl)-2,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)benzonitrile?
The canonical SMILES for 4-(3-cyano-5-methylphenyl)-2,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)benzonitrile is Cc1cc(C#N)cc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6n(C)c5c43)c(C#N)cc2-n2c3ccccc3c3ccc4c5ccccc5n(C)c4c32)c1.
What is the InChIKey of 4-(3-cyano-5-methylphenyl)-2,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)benzonitrile?
The InChIKey is ISTPVRQYGPDBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N6/c1-31-24-32(29-54)26-33(25-31)43-28-48(58-46-18-10-6-14-37(46)41-22-20-39-35-12-4-8-16-44(35)56(2)50(39)52(41)58)34(30-55)27-49(43)59-47-19-11-7-15-38(47)42-23-21-40-36-13-5-9-17-45(36)57(3)51(40)53(42)59/h4-28H,1-3H3.
What are the key properties of 4-(3-cyano-5-methylphenyl)-2,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)benzonitrile?
4-(3-cyano-5-methylphenyl)-2,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)benzonitrile has a molecular weight of 754.90 g/mol, XLogP of 12.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-5-methylphenyl)-2,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)benzonitrile is sourced from PubChem (CID 159036284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).