2-[3-[9-(2-cyano-6-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile

C40H20N6 — CID 140720967

IUPAC2-[3-[9-(2-cyano-6-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1cccc(C#N)c1-n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3c(C#N)cccc3[N+]#[C-])ccc21
InChIInChI=1S/C40H20N6/c1-43-33-13-7-9-27(23-41)39(33)45-35-15-5-3-11-29(35)31-21-25(17-19-37(31)45)26-18-20-38-32(22-26)30-12-4-6-16-36(30)46(38)40-28(24-42)10-8-14-34(40)44-2/h3-22H
InChIKeyJGJUGPVWNNINLW-UHFFFAOYSA-N
MW584.64 g/mol
LogP10.39
Rot. Bonds3

About 2-[3-[9-(2-cyano-6-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile

2-[3-[9-(2-cyano-6-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile (PubChem CID 140720967) has the molecular formula C40H20N6 and a molecular weight of 584.64 g/mol. Its IUPAC name is 2-[3-[9-(2-cyano-6-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile.

Molecular Properties

Compound Name2-[3-[9-(2-cyano-6-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile
PubChem CID140720967
Molecular FormulaC40H20N6
Molecular Weight584.64 g/mol
Exact Mass584.17
IUPAC Name2-[3-[9-(2-cyano-6-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1cccc(C#N)c1-n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3c(C#N)cccc3[N+]#[C-])ccc21
InChIInChI=1S/C40H20N6/c1-43-33-13-7-9-27(23-41)39(33)45-35-15-5-3-11-29(35)31-21-25(17-19-37(31)45)26-18-20-38-32(22-26)30-12-4-6-16-36(30)46(38)40-28(24-42)10-8-14-34(40)44-2/h3-22H
InChIKeyJGJUGPVWNNINLW-UHFFFAOYSA-N
XLogP10.39
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.64
LogP ≤ 510.39
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-[3-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140827120
2-[3-[N-[9-(2,6-diisocyanophenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140810317
4-[3-[3-(3,5-diphenylphenyl)phenyl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 140827081
3-carbazol-9-yl-5-isocyano-2,4-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 170670776
4-[3-[9-(2-cyano-4,6-diisocyanophenyl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 140720965
2-carbazol-9-yl-5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile
CID 155603603
9-[4-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 155603929
2-(2-carbazol-9-yl-3-isocyanophenyl)-5-(4-carbazol-9-ylphenyl)benzonitrile
CID 155604937
2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-3-isocyanobenzonitrile
CID 140705041
5-carbazol-9-yl-2-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile
CID 155603787
2-carbazol-9-yl-4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile
CID 155603483
3-isocyano-2-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]benzonitrile
CID 155645685

Frequently Asked Questions

What is the IUPAC name of 2-[3-[9-(2-cyano-6-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile?
The IUPAC name of 2-[3-[9-(2-cyano-6-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile (CID 140720967) is 2-[3-[9-(2-cyano-6-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile.
What is the SMILES notation for 2-[3-[9-(2-cyano-6-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile?
The canonical SMILES for 2-[3-[9-(2-cyano-6-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile is [C-]#[N+]c1cccc(C#N)c1-n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3c(C#N)cccc3[N+]#[C-])ccc21.
What is the InChIKey of 2-[3-[9-(2-cyano-6-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile?
The InChIKey is JGJUGPVWNNINLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20N6/c1-43-33-13-7-9-27(23-41)39(33)45-35-15-5-3-11-29(35)31-21-25(17-19-37(31)45)26-18-20-38-32(22-26)30-12-4-6-16-36(30)46(38)40-28(24-42)10-8-14-34(40)44-2/h3-22H.
What are the key properties of 2-[3-[9-(2-cyano-6-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile?
2-[3-[9-(2-cyano-6-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile has a molecular weight of 584.64 g/mol, XLogP of 10.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[9-(2-cyano-6-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile is sourced from PubChem (CID 140720967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).