4-[2,3-bis(3-methylcarbazol-9-yl)phenyl]-2-phenylbenzonitrile

C45H31N3 — CID 156678684

IUPAC4-[2,3-bis(3-methylcarbazol-9-yl)phenyl]-2-phenylbenzonitrile
SMILESCc1ccc2c(c1)c1ccccc1n2-c1cccc(-c2ccc(C#N)c(-c3ccccc3)c2)c1-n1c2ccccc2c2cc(C)ccc21
InChIInChI=1S/C45H31N3/c1-29-19-23-42-38(25-29)35-13-6-8-16-40(35)47(42)44-18-10-15-34(32-21-22-33(28-46)37(27-32)31-11-4-3-5-12-31)45(44)48-41-17-9-7-14-36(41)39-26-30(2)20-24-43(39)48/h3-27H,1-2H3
InChIKeyNKTAIMSKBQPMFD-UHFFFAOYSA-N
MW613.76 g/mol
LogP11.70
Rot. Bonds4

About 4-[2,3-bis(3-methylcarbazol-9-yl)phenyl]-2-phenylbenzonitrile

4-[2,3-bis(3-methylcarbazol-9-yl)phenyl]-2-phenylbenzonitrile (PubChem CID 156678684) has the molecular formula C45H31N3 and a molecular weight of 613.76 g/mol. Its IUPAC name is 4-[2,3-bis(3-methylcarbazol-9-yl)phenyl]-2-phenylbenzonitrile.

Molecular Properties

Compound Name4-[2,3-bis(3-methylcarbazol-9-yl)phenyl]-2-phenylbenzonitrile
PubChem CID156678684
Molecular FormulaC45H31N3
Molecular Weight613.76 g/mol
Exact Mass613.25
IUPAC Name4-[2,3-bis(3-methylcarbazol-9-yl)phenyl]-2-phenylbenzonitrile
SMILESCc1ccc2c(c1)c1ccccc1n2-c1cccc(-c2ccc(C#N)c(-c3ccccc3)c2)c1-n1c2ccccc2c2cc(C)ccc21
InChIInChI=1S/C45H31N3/c1-29-19-23-42-38(25-29)35-13-6-8-16-40(35)47(42)44-18-10-15-34(32-21-22-33(28-46)37(27-32)31-11-4-3-5-12-31)45(44)48-41-17-9-7-14-36(41)39-26-30(2)20-24-43(39)48/h3-27H,1-2H3
InChIKeyNKTAIMSKBQPMFD-UHFFFAOYSA-N
XLogP11.70
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3,5-bis[2-(3-methylcarbazol-9-yl)phenyl]-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile
CID 166759184
9-[4-[5-(2-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155079728
9-[2-[3-(4-carbazol-9-ylphenyl)-4-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155081345
2-[2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
CID 175219290
4-carbazol-9-yl-2-[3-(2-carbazol-9-ylphenyl)phenyl]benzonitrile
CID 155081408
3-(3-cyanophenyl)-2,6-bis(3-methylcarbazol-9-yl)benzonitrile
CID 142465962
2-[3-(2-cyanophenyl)-2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155447179
5-[4-(3-methylcarbazol-9-yl)phenyl]-2,3-diphenylbenzonitrile
CID 156678725
9-[3,5-bis(2,6-diphenylpyrimidin-4-yl)-2-(3-methylcarbazol-9-yl)phenyl]-3,6-diphenylcarbazole
CID 137369367
9-[2-[3-(3-carbazol-9-yl-4-cyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155080542
2-[2,3-di(carbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 129303673
2-carbazol-9-yl-3-[4-(4-carbazol-9-yl-3-cyanophenyl)phenyl]benzonitrile
CID 155080383

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-bis(3-methylcarbazol-9-yl)phenyl]-2-phenylbenzonitrile?
The IUPAC name of 4-[2,3-bis(3-methylcarbazol-9-yl)phenyl]-2-phenylbenzonitrile (CID 156678684) is 4-[2,3-bis(3-methylcarbazol-9-yl)phenyl]-2-phenylbenzonitrile.
What is the SMILES notation for 4-[2,3-bis(3-methylcarbazol-9-yl)phenyl]-2-phenylbenzonitrile?
The canonical SMILES for 4-[2,3-bis(3-methylcarbazol-9-yl)phenyl]-2-phenylbenzonitrile is Cc1ccc2c(c1)c1ccccc1n2-c1cccc(-c2ccc(C#N)c(-c3ccccc3)c2)c1-n1c2ccccc2c2cc(C)ccc21.
What is the InChIKey of 4-[2,3-bis(3-methylcarbazol-9-yl)phenyl]-2-phenylbenzonitrile?
The InChIKey is NKTAIMSKBQPMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3/c1-29-19-23-42-38(25-29)35-13-6-8-16-40(35)47(42)44-18-10-15-34(32-21-22-33(28-46)37(27-32)31-11-4-3-5-12-31)45(44)48-41-17-9-7-14-36(41)39-26-30(2)20-24-43(39)48/h3-27H,1-2H3.
What are the key properties of 4-[2,3-bis(3-methylcarbazol-9-yl)phenyl]-2-phenylbenzonitrile?
4-[2,3-bis(3-methylcarbazol-9-yl)phenyl]-2-phenylbenzonitrile has a molecular weight of 613.76 g/mol, XLogP of 11.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-bis(3-methylcarbazol-9-yl)phenyl]-2-phenylbenzonitrile is sourced from PubChem (CID 156678684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).