3-carbazol-9-yl-2-(5-carbazol-9-yl-2-isocyanophenyl)benzonitrile

C38H22N4 — CID 169076205

IUPAC3-carbazol-9-yl-2-(5-carbazol-9-yl-2-isocyanophenyl)benzonitrile
SMILES[C-]#[N+]c1ccc(-n2c3ccccc3c3ccccc32)cc1-c1c(C#N)cccc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C38H22N4/c1-40-32-22-21-26(41-33-16-6-2-12-27(33)28-13-3-7-17-34(28)41)23-31(32)38-25(24-39)11-10-20-37(38)42-35-18-8-4-14-29(35)30-15-5-9-19-36(30)42/h2-23H
InChIKeyPQEIMTBRUWZJCA-UHFFFAOYSA-N
MW534.62 g/mol
LogP9.97
Rot. Bonds3

About 3-carbazol-9-yl-2-(5-carbazol-9-yl-2-isocyanophenyl)benzonitrile

3-carbazol-9-yl-2-(5-carbazol-9-yl-2-isocyanophenyl)benzonitrile (PubChem CID 169076205) has the molecular formula C38H22N4 and a molecular weight of 534.62 g/mol. Its IUPAC name is 3-carbazol-9-yl-2-(5-carbazol-9-yl-2-isocyanophenyl)benzonitrile.

Molecular Properties

Compound Name3-carbazol-9-yl-2-(5-carbazol-9-yl-2-isocyanophenyl)benzonitrile
PubChem CID169076205
Molecular FormulaC38H22N4
Molecular Weight534.62 g/mol
Exact Mass534.18
IUPAC Name3-carbazol-9-yl-2-(5-carbazol-9-yl-2-isocyanophenyl)benzonitrile
SMILES[C-]#[N+]c1ccc(-n2c3ccccc3c3ccccc32)cc1-c1c(C#N)cccc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C38H22N4/c1-40-32-22-21-26(41-33-16-6-2-12-27(33)28-13-3-7-17-34(28)41)23-31(32)38-25(24-39)11-10-20-37(38)42-35-18-8-4-14-29(35)30-15-5-9-19-36(30)42/h2-23H
InChIKeyPQEIMTBRUWZJCA-UHFFFAOYSA-N
XLogP9.97
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-4-isocyanophenyl]carbazole-3,5-dicarbonitrile
CID 155603674
9-[2-(5-carbazol-9-yl-2-isocyanophenyl)phenyl]carbazole
CID 169076296
9-[2-[3-(5-carbazol-9-yl-2-isocyanophenyl)phenyl]phenyl]carbazole
CID 155604969
3-carbazol-9-yl-2-[4-(4-carbazol-9-yl-2-cyanophenyl)phenyl]benzonitrile
CID 155079568
9-[3-cyano-2-[2-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604423
9-[3-cyano-2-[2-[4-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604119
3-carbazol-9-yl-2-[3-(4-carbazol-9-ylphenyl)phenyl]benzonitrile;3-(2-carbazol-9-ylphenyl)-5-(4-carbazol-9-ylphenyl)benzonitrile;4-(2-carbazol-9-ylphenyl)-2-(4-carbazol-9-ylphenyl)benzonitrile;9-[2-[5-(4-carbazol-9-ylphenyl)-2-isocyanophenyl]phenyl]carbazole
CID 157338553
9-[2-[2-(5-carbazol-9-yl-2-isocyanophenyl)phenyl]-4-cyanophenyl]carbazole-3-carbonitrile
CID 155603633
2-(2-carbazol-9-yl-6-isocyanophenyl)-3-(10-phenylanthracen-9-yl)benzonitrile
CID 167336392
9-[3-[3-(2-carbazol-9-ylphenyl)-5-cyanophenyl]-4-isocyanophenyl]carbazole-3-carbonitrile
CID 155605038
9-[2-[3-(5-carbazol-9-yl-2-isocyanophenyl)-5-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155603918
2-(4-carbazol-9-ylphenyl)-3-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155603947

Frequently Asked Questions

What is the IUPAC name of 3-carbazol-9-yl-2-(5-carbazol-9-yl-2-isocyanophenyl)benzonitrile?
The IUPAC name of 3-carbazol-9-yl-2-(5-carbazol-9-yl-2-isocyanophenyl)benzonitrile (CID 169076205) is 3-carbazol-9-yl-2-(5-carbazol-9-yl-2-isocyanophenyl)benzonitrile.
What is the SMILES notation for 3-carbazol-9-yl-2-(5-carbazol-9-yl-2-isocyanophenyl)benzonitrile?
The canonical SMILES for 3-carbazol-9-yl-2-(5-carbazol-9-yl-2-isocyanophenyl)benzonitrile is [C-]#[N+]c1ccc(-n2c3ccccc3c3ccccc32)cc1-c1c(C#N)cccc1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 3-carbazol-9-yl-2-(5-carbazol-9-yl-2-isocyanophenyl)benzonitrile?
The InChIKey is PQEIMTBRUWZJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4/c1-40-32-22-21-26(41-33-16-6-2-12-27(33)28-13-3-7-17-34(28)41)23-31(32)38-25(24-39)11-10-20-37(38)42-35-18-8-4-14-29(35)30-15-5-9-19-36(30)42/h2-23H.
What are the key properties of 3-carbazol-9-yl-2-(5-carbazol-9-yl-2-isocyanophenyl)benzonitrile?
3-carbazol-9-yl-2-(5-carbazol-9-yl-2-isocyanophenyl)benzonitrile has a molecular weight of 534.62 g/mol, XLogP of 9.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbazol-9-yl-2-(5-carbazol-9-yl-2-isocyanophenyl)benzonitrile is sourced from PubChem (CID 169076205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).