2-isocyano-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile

C38H22N4 — CID 123932337

IUPAC2-isocyano-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
SMILES[C-]#[N+]c1cc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)ccc1C#N
InChIInChI=1S/C38H22N4/c1-40-34-23-29(18-15-27(34)24-39)42-36-14-8-6-12-31(36)33-22-26(17-20-38(33)42)25-16-19-37-32(21-25)30-11-5-7-13-35(30)41(37)28-9-3-2-4-10-28/h2-23H
InChIKeyVKABEKYXYJTJQG-UHFFFAOYSA-N
MW534.62 g/mol
LogP9.97
Rot. Bonds3

About 2-isocyano-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile

2-isocyano-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile (PubChem CID 123932337) has the molecular formula C38H22N4 and a molecular weight of 534.62 g/mol. Its IUPAC name is 2-isocyano-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name2-isocyano-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
PubChem CID123932337
Molecular FormulaC38H22N4
Molecular Weight534.62 g/mol
Exact Mass534.18
IUPAC Name2-isocyano-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
SMILES[C-]#[N+]c1cc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)ccc1C#N
InChIInChI=1S/C38H22N4/c1-40-34-23-29(18-15-27(34)24-39)42-36-14-8-6-12-31(36)33-22-26(17-20-38(33)42)25-16-19-37-32(21-25)30-11-5-7-13-35(30)41(37)28-9-3-2-4-10-28/h2-23H
InChIKeyVKABEKYXYJTJQG-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

3-isocyano-2-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]benzonitrile
CID 155645685
2-isocyano-4-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]benzonitrile
CID 161165462
2-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-isocyanobenzonitrile
CID 161076684
4-[3-[9-(3,4-dicyanophenyl)carbazol-3-yl]carbazol-9-yl]benzene-1,2-dicarbonitrile
CID 121354175
2,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile
CID 140728568
2-[3-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140827120
6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile
CID 123627774
3-[9-(4-isocyanophenyl)carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole
CID 140708240
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 140731437
2-[3-carbazol-9-yl-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 122418228
2-(7,9-diphenylcarbazol-3-yl)-3-isocyanobenzonitrile
CID 155645732
3-(9-phenylcarbazol-3-yl)-9-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]carbazole
CID 174179535

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile?
The IUPAC name of 2-isocyano-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile (CID 123932337) is 2-isocyano-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 2-isocyano-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 2-isocyano-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile is [C-]#[N+]c1cc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)ccc1C#N.
What is the InChIKey of 2-isocyano-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile?
The InChIKey is VKABEKYXYJTJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4/c1-40-34-23-29(18-15-27(34)24-39)42-36-14-8-6-12-31(36)33-22-26(17-20-38(33)42)25-16-19-37-32(21-25)30-11-5-7-13-35(30)41(37)28-9-3-2-4-10-28/h2-23H.
What are the key properties of 2-isocyano-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile?
2-isocyano-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]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 2-isocyano-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 123932337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).