2-[8-(2-cyano-6-isocyanophenyl)-9-(4-phenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile

C40H21N5 — CID 155645675

IUPAC2-[8-(2-cyano-6-isocyanophenyl)-9-(4-phenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1cccc(C#N)c1-c1cccc2c3cccc(-c4c(C#N)cccc4C#N)c3n(-c3ccc(-c4ccccc4)cc3)c12
InChIInChI=1S/C40H21N5/c1-44-36-18-6-13-30(25-43)38(36)35-17-8-15-33-32-14-7-16-34(37-28(23-41)11-5-12-29(37)24-42)39(32)45(40(33)35)31-21-19-27(20-22-31)26-9-3-2-4-10-26/h2-22H
InChIKeyIHZQTALRJRFRJV-UHFFFAOYSA-N
MW571.64 g/mol
LogP9.95
Rot. Bonds4

About 2-[8-(2-cyano-6-isocyanophenyl)-9-(4-phenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile

2-[8-(2-cyano-6-isocyanophenyl)-9-(4-phenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile (PubChem CID 155645675) has the molecular formula C40H21N5 and a molecular weight of 571.64 g/mol. Its IUPAC name is 2-[8-(2-cyano-6-isocyanophenyl)-9-(4-phenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[8-(2-cyano-6-isocyanophenyl)-9-(4-phenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile
PubChem CID155645675
Molecular FormulaC40H21N5
Molecular Weight571.64 g/mol
Exact Mass571.18
IUPAC Name2-[8-(2-cyano-6-isocyanophenyl)-9-(4-phenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1cccc(C#N)c1-c1cccc2c3cccc(-c4c(C#N)cccc4C#N)c3n(-c3ccc(-c4ccccc4)cc3)c12
InChIInChI=1S/C40H21N5/c1-44-36-18-6-13-30(25-43)38(36)35-17-8-15-33-32-14-7-16-34(37-28(23-41)11-5-12-29(37)24-42)39(32)45(40(33)35)31-21-19-27(20-22-31)26-9-3-2-4-10-26/h2-22H
InChIKeyIHZQTALRJRFRJV-UHFFFAOYSA-N
XLogP9.95
TPSA80.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.64
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[8-(2,6-dicyanophenyl)-9-(4-phenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile
CID 155357809
2-[8-(2-cyano-6-isocyanophenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile
CID 155645615
2-[5-(2-cyano-6-isocyanophenyl)-9-phenylcarbazol-1-yl]benzene-1,3-dicarbonitrile
CID 155645689
2-[5-(2-cyano-6-isocyanophenyl)-9-(3,5-diphenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile
CID 155645720
2-[8-(2-cyanophenyl)-9-phenylcarbazol-3-yl]-3-isocyanobenzonitrile
CID 155645760
2-[5-(2-cyano-6-isocyanophenyl)-9-(9-phenylcarbazol-3-yl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 155645644
2-(7,9-diphenylcarbazol-3-yl)-3-isocyanobenzonitrile
CID 155645732
2-(5,7-diphenylindolo[2,3-b]carbazol-6-yl)-3-isocyanobenzonitrile
CID 140877447
3-isocyano-2-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]benzonitrile
CID 155645685
2-[8-(2-cyanophenyl)-9-phenylcarbazol-2-yl]benzene-1,3-dicarbonitrile;2-[9-(3,5-diphenylphenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile;2-[7-(2-isocyanophenyl)-9-phenylcarbazol-2-yl]benzene-1,3-dicarbonitrile;3-isocyano-2-(3,6,9-triphenylcarbazol-2-yl)benzonitrile;2-[6-phenyl-9-(3-phenylphenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 159146349
2-(5,9-diphenylcarbazol-1-yl)benzene-1,3-dicarbonitrile
CID 155357386
2-[9-(3-carbazol-9-ylphenyl)-5-(2-cyano-6-isocyanophenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile;2-[5-(2-cyano-6-isocyanophenyl)-9-dibenzofuran-2-ylcarbazol-1-yl]benzene-1,3-dicarbonitrile;2-[5-(2-cyano-6-isocyanophenyl)-6,9-diphenylcarbazol-1-yl]benzene-1,3-dicarbonitrile;2-[5-(2-cyano-6-isocyanophenyl)-9-(3,5-diphenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile
CID 161333811

Frequently Asked Questions

What is the IUPAC name of 2-[8-(2-cyano-6-isocyanophenyl)-9-(4-phenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[8-(2-cyano-6-isocyanophenyl)-9-(4-phenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile (CID 155645675) is 2-[8-(2-cyano-6-isocyanophenyl)-9-(4-phenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[8-(2-cyano-6-isocyanophenyl)-9-(4-phenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[8-(2-cyano-6-isocyanophenyl)-9-(4-phenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile is [C-]#[N+]c1cccc(C#N)c1-c1cccc2c3cccc(-c4c(C#N)cccc4C#N)c3n(-c3ccc(-c4ccccc4)cc3)c12.
What is the InChIKey of 2-[8-(2-cyano-6-isocyanophenyl)-9-(4-phenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile?
The InChIKey is IHZQTALRJRFRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H21N5/c1-44-36-18-6-13-30(25-43)38(36)35-17-8-15-33-32-14-7-16-34(37-28(23-41)11-5-12-29(37)24-42)39(32)45(40(33)35)31-21-19-27(20-22-31)26-9-3-2-4-10-26/h2-22H.
What are the key properties of 2-[8-(2-cyano-6-isocyanophenyl)-9-(4-phenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile?
2-[8-(2-cyano-6-isocyanophenyl)-9-(4-phenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile has a molecular weight of 571.64 g/mol, XLogP of 9.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2-cyano-6-isocyanophenyl)-9-(4-phenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 155645675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).