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

C38H22N4 — CID 161165462

IUPAC2-isocyano-4-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]benzonitrile
SMILES[C-]#[N+]c1cc(-n2c3ccccc3c3ccc(-c4cccc5c4c4ccccc4n5-c4ccccc4)cc32)ccc1C#N
InChIInChI=1S/C38H22N4/c1-40-33-23-28(20-18-26(33)24-39)42-34-15-7-5-12-30(34)31-21-19-25(22-37(31)42)29-14-9-17-36-38(29)32-13-6-8-16-35(32)41(36)27-10-3-2-4-11-27/h2-23H
InChIKeyOXZQKRFQPNAVFQ-UHFFFAOYSA-N
MW534.62 g/mol
LogP9.97
Rot. Bonds3

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

2-isocyano-4-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]benzonitrile (PubChem CID 161165462) has the molecular formula C38H22N4 and a molecular weight of 534.62 g/mol. Its IUPAC name is 2-isocyano-4-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name2-isocyano-4-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]benzonitrile
PubChem CID161165462
Molecular FormulaC38H22N4
Molecular Weight534.62 g/mol
Exact Mass534.18
IUPAC Name2-isocyano-4-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]benzonitrile
SMILES[C-]#[N+]c1cc(-n2c3ccccc3c3ccc(-c4cccc5c4c4ccccc4n5-c4ccccc4)cc32)ccc1C#N
InChIInChI=1S/C38H22N4/c1-40-33-23-28(20-18-26(33)24-39)42-34-15-7-5-12-30(34)31-21-19-25(22-37(31)42)29-14-9-17-36-38(29)32-13-6-8-16-35(32)41(36)27-10-3-2-4-11-27/h2-23H
InChIKeyOXZQKRFQPNAVFQ-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

2-[5-(2-cyano-6-isocyanophenyl)-9-(9-phenylcarbazol-3-yl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 155645644
2-isocyano-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 123932337
2-(9-phenylcarbazol-3-yl)-4-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 122414489
5-isocyano-3-methyl-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile
CID 159576934
2-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-7-(2-isocyanophenyl)carbazol-2-yl]benzonitrile
CID 155628167
3-tert-butyl-5-isocyano-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile
CID 159380122
6-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenanthrene-3-carbonitrile
CID 155369921
2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]-3-isocyanobenzonitrile
CID 157192825
4-[9-[4-(3,5-diphenylphenyl)phenyl]carbazol-2-yl]-9-phenylcarbazole
CID 118231228
2-carbazol-9-yl-5-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 122414458
3-isocyano-2-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]benzonitrile
CID 155645685
4-(9-phenylcarbazol-2-yl)-9-[2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]carbazole
CID 170386628

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-4-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]benzonitrile?
The IUPAC name of 2-isocyano-4-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]benzonitrile (CID 161165462) is 2-isocyano-4-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 2-isocyano-4-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 2-isocyano-4-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]benzonitrile is [C-]#[N+]c1cc(-n2c3ccccc3c3ccc(-c4cccc5c4c4ccccc4n5-c4ccccc4)cc32)ccc1C#N.
What is the InChIKey of 2-isocyano-4-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]benzonitrile?
The InChIKey is OXZQKRFQPNAVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4/c1-40-33-23-28(20-18-26(33)24-39)42-34-15-7-5-12-30(34)31-21-19-25(22-37(31)42)29-14-9-17-36-38(29)32-13-6-8-16-35(32)41(36)27-10-3-2-4-11-27/h2-23H.
What are the key properties of 2-isocyano-4-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]benzonitrile?
2-isocyano-4-[2-(9-phenylcarbazol-4-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-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 161165462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).