4-(N-[3-carbazol-9-yl-5-(3,6-dimethylcarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile

C46H31N5 — CID 154990023

IUPAC4-(N-[3-carbazol-9-yl-5-(3,6-dimethylcarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(N(c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C46H31N5/c1-30-11-21-45-41(23-30)42-24-31(2)12-22-46(42)51(45)38-26-36(49(34-17-13-32(28-47)14-18-34)35-19-15-33(29-48)16-20-35)25-37(27-38)50-43-9-5-3-7-39(43)40-8-4-6-10-44(40)50/h3-27H,1-2H3
InChIKeyCHDSDGOBVQWHHV-UHFFFAOYSA-N
MW653.79 g/mol
LogP11.71
Rot. Bonds5

About 4-(N-[3-carbazol-9-yl-5-(3,6-dimethylcarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile

4-(N-[3-carbazol-9-yl-5-(3,6-dimethylcarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile (PubChem CID 154990023) has the molecular formula C46H31N5 and a molecular weight of 653.79 g/mol. Its IUPAC name is 4-(N-[3-carbazol-9-yl-5-(3,6-dimethylcarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile.

Molecular Properties

Compound Name4-(N-[3-carbazol-9-yl-5-(3,6-dimethylcarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile
PubChem CID154990023
Molecular FormulaC46H31N5
Molecular Weight653.79 g/mol
Exact Mass653.26
IUPAC Name4-(N-[3-carbazol-9-yl-5-(3,6-dimethylcarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(N(c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C46H31N5/c1-30-11-21-45-41(23-30)42-24-31(2)12-22-46(42)51(45)38-26-36(49(34-17-13-32(28-47)14-18-34)35-19-15-33(29-48)16-20-35)25-37(27-38)50-43-9-5-3-7-39(43)40-8-4-6-10-44(40)50/h3-27H,1-2H3
InChIKeyCHDSDGOBVQWHHV-UHFFFAOYSA-N
XLogP11.71
TPSA60.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.79
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(N-[3-carbazol-9-yl-5-(3,6-dimethoxycarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile
CID 154990024
4-[4-[3,5-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]-2,3-dimethylphenyl]benzonitrile
CID 130353387
9-(3-carbazol-9-ylphenyl)carbazole;9-(6-carbazol-9-yl-2-pyridinyl)carbazole;9-[3,5-di(carbazol-9-yl)phenyl]carbazole;9-[6-(3-methylcarbazol-9-yl)-2-pyridinyl]carbazole-3-carbonitrile
CID 158181129
4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 59399298
6-methyl-9-phenylcarbazole-2-carbonitrile
CID 129176191
N,N-bis[4-(4-carbazol-9-ylphenyl)phenyl]-4-phenylaniline;3,6-bis[4-(3,6-dimethylcarbazol-9-yl)phenyl]-9-(4-phenylphenyl)carbazole
CID 159617132
4-[4-[N-(4-carbazol-9-ylphenyl)-4-(4-phenanthren-9-ylphenyl)anilino]phenyl]benzonitrile
CID 146580569
4-[4-[2-[9-(4-methylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 145134822
N-(4-methylphenyl)-N,9-diphenylcarbazol-3-amine
CID 90181897
4-[3,6-bis(N-phenylanilino)carbazol-9-yl]-3-[2-[3,6-bis(N-phenylanilino)carbazol-9-yl]-5-methylphenyl]benzonitrile
CID 135128753
4-[bis[9-(2,4-difluorophenyl)carbazol-3-yl]amino]benzonitrile;9-(2,4-difluorophenyl)-N-[9-(2,4-difluorophenyl)carbazol-3-yl]-N-(4-fluorophenyl)carbazol-3-amine;9-(2,4-difluorophenyl)-N-[9-(2,4-difluorophenyl)carbazol-3-yl]-N-(4-methylphenyl)carbazol-3-amine;9-(2,4-difluorophenyl)-N-[9-(2,4-difluorophenyl)carbazol-3-yl]-N-phenylcarbazol-3-amine
CID 158131422
3-methyl-9-[3-(3-methylcarbazol-9-yl)phenyl]carbazole
CID 59399075

Frequently Asked Questions

What is the IUPAC name of 4-(N-[3-carbazol-9-yl-5-(3,6-dimethylcarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile?
The IUPAC name of 4-(N-[3-carbazol-9-yl-5-(3,6-dimethylcarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile (CID 154990023) is 4-(N-[3-carbazol-9-yl-5-(3,6-dimethylcarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile.
What is the SMILES notation for 4-(N-[3-carbazol-9-yl-5-(3,6-dimethylcarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile?
The canonical SMILES for 4-(N-[3-carbazol-9-yl-5-(3,6-dimethylcarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(N(c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 4-(N-[3-carbazol-9-yl-5-(3,6-dimethylcarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile?
The InChIKey is CHDSDGOBVQWHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N5/c1-30-11-21-45-41(23-30)42-24-31(2)12-22-46(42)51(45)38-26-36(49(34-17-13-32(28-47)14-18-34)35-19-15-33(29-48)16-20-35)25-37(27-38)50-43-9-5-3-7-39(43)40-8-4-6-10-44(40)50/h3-27H,1-2H3.
What are the key properties of 4-(N-[3-carbazol-9-yl-5-(3,6-dimethylcarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile?
4-(N-[3-carbazol-9-yl-5-(3,6-dimethylcarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile has a molecular weight of 653.79 g/mol, XLogP of 11.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[3-carbazol-9-yl-5-(3,6-dimethylcarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile is sourced from PubChem (CID 154990023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).