4-[(2-carbazol-9-ylphenyl)methyl]-3-[3-(2-methylcarbazol-9-yl)phenyl]benzonitrile

C45H31N3 — CID 167280441

IUPAC4-[(2-carbazol-9-ylphenyl)methyl]-3-[3-(2-methylcarbazol-9-yl)phenyl]benzonitrile
SMILESCc1ccc2c3ccccc3n(-c3cccc(-c4cc(C#N)ccc4Cc4ccccc4-n4c5ccccc5c5ccccc54)c3)c2c1
InChIInChI=1S/C45H31N3/c1-30-21-24-39-38-16-3-7-18-42(38)47(45(39)25-30)35-13-10-12-32(28-35)40-26-31(29-46)22-23-33(40)27-34-11-2-6-17-41(34)48-43-19-8-4-14-36(43)37-15-5-9-20-44(37)48/h2-26,28H,27H2,1H3
InChIKeyKTFTWXLSIFZHJL-UHFFFAOYSA-N
MW613.76 g/mol
LogP11.32
Rot. Bonds5

About 4-[(2-carbazol-9-ylphenyl)methyl]-3-[3-(2-methylcarbazol-9-yl)phenyl]benzonitrile

4-[(2-carbazol-9-ylphenyl)methyl]-3-[3-(2-methylcarbazol-9-yl)phenyl]benzonitrile (PubChem CID 167280441) has the molecular formula C45H31N3 and a molecular weight of 613.76 g/mol. Its IUPAC name is 4-[(2-carbazol-9-ylphenyl)methyl]-3-[3-(2-methylcarbazol-9-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-carbazol-9-ylphenyl)methyl]-3-[3-(2-methylcarbazol-9-yl)phenyl]benzonitrile
PubChem CID167280441
Molecular FormulaC45H31N3
Molecular Weight613.76 g/mol
Exact Mass613.25
IUPAC Name4-[(2-carbazol-9-ylphenyl)methyl]-3-[3-(2-methylcarbazol-9-yl)phenyl]benzonitrile
SMILESCc1ccc2c3ccccc3n(-c3cccc(-c4cc(C#N)ccc4Cc4ccccc4-n4c5ccccc5c5ccccc54)c3)c2c1
InChIInChI=1S/C45H31N3/c1-30-21-24-39-38-16-3-7-18-42(38)47(45(39)25-30)35-13-10-12-32(28-35)40-26-31(29-46)22-23-33(40)27-34-11-2-6-17-41(34)48-43-19-8-4-14-36(43)37-15-5-9-20-44(37)48/h2-26,28H,27H2,1H3
InChIKeyKTFTWXLSIFZHJL-UHFFFAOYSA-N
XLogP11.32
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-4-cyanophenyl]carbazole-2-carbonitrile
CID 155080742
9-[3-[2-(2-carbazol-9-ylphenyl)-5-cyanophenyl]phenyl]carbazole-2,6-dicarbonitrile
CID 155081672
9-[3-[2-(1-carbazol-9-ylcarbazol-9-yl)-5-cyanophenyl]phenyl]carbazole-2-carbonitrile
CID 148661085
2-methyl-6-(9-phenylcarbazol-3-yl)-9-[3-(4-phenylphenyl)phenyl]carbazole;2-methyl-7-(9-phenylcarbazol-3-yl)-9-[3-(4-phenylphenyl)phenyl]carbazole;6-(9-phenylcarbazol-3-yl)-9-[3-(4-phenylphenyl)phenyl]carbazole-3-carbonitrile
CID 160584678
9-[3-[2-(2-carbazol-9-yl-5-cyanophenyl)-4-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155080892
9-[2-[4-(3-carbazol-9-ylphenyl)phenyl]-4-cyanophenyl]carbazole-2-carbonitrile
CID 155079719
3-carbazol-9-yl-2-[2-(3-carbazol-9-ylphenyl)-4-cyanophenyl]benzonitrile
CID 155080464
9-[2-[3-(3-carbazol-9-ylphenyl)-2-cyanophenyl]-4-cyanophenyl]carbazole-3-carbonitrile
CID 155080249
9-[2-[2-(3-carbazol-9-ylphenyl)-4-cyanophenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 155081062
9-[2-[3-cyano-2-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155081646
9-[2-[2-(3-carbazol-9-ylphenyl)-3-cyanophenyl]phenyl]carbazole-2,6-dicarbonitrile
CID 155081621
9-[3-[2-(2-carbazol-9-ylphenyl)-6-cyanophenyl]phenyl]carbazole-2,6-dicarbonitrile
CID 155080179

Frequently Asked Questions

What is the IUPAC name of 4-[(2-carbazol-9-ylphenyl)methyl]-3-[3-(2-methylcarbazol-9-yl)phenyl]benzonitrile?
The IUPAC name of 4-[(2-carbazol-9-ylphenyl)methyl]-3-[3-(2-methylcarbazol-9-yl)phenyl]benzonitrile (CID 167280441) is 4-[(2-carbazol-9-ylphenyl)methyl]-3-[3-(2-methylcarbazol-9-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-[(2-carbazol-9-ylphenyl)methyl]-3-[3-(2-methylcarbazol-9-yl)phenyl]benzonitrile?
The canonical SMILES for 4-[(2-carbazol-9-ylphenyl)methyl]-3-[3-(2-methylcarbazol-9-yl)phenyl]benzonitrile is Cc1ccc2c3ccccc3n(-c3cccc(-c4cc(C#N)ccc4Cc4ccccc4-n4c5ccccc5c5ccccc54)c3)c2c1.
What is the InChIKey of 4-[(2-carbazol-9-ylphenyl)methyl]-3-[3-(2-methylcarbazol-9-yl)phenyl]benzonitrile?
The InChIKey is KTFTWXLSIFZHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3/c1-30-21-24-39-38-16-3-7-18-42(38)47(45(39)25-30)35-13-10-12-32(28-35)40-26-31(29-46)22-23-33(40)27-34-11-2-6-17-41(34)48-43-19-8-4-14-36(43)37-15-5-9-20-44(37)48/h2-26,28H,27H2,1H3.
What are the key properties of 4-[(2-carbazol-9-ylphenyl)methyl]-3-[3-(2-methylcarbazol-9-yl)phenyl]benzonitrile?
4-[(2-carbazol-9-ylphenyl)methyl]-3-[3-(2-methylcarbazol-9-yl)phenyl]benzonitrile has a molecular weight of 613.76 g/mol, XLogP of 11.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-carbazol-9-ylphenyl)methyl]-3-[3-(2-methylcarbazol-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 167280441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).