2-[5-(2-cyano-6-isocyanophenyl)-6,9-diphenylcarbazol-2-yl]benzene-1,3-dicarbonitrile

C40H21N5 — CID 155645713

IUPAC2-[5-(2-cyano-6-isocyanophenyl)-6,9-diphenylcarbazol-2-yl]benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1cccc(C#N)c1-c1c(-c2ccccc2)ccc2c1c1ccc(-c3c(C#N)cccc3C#N)cc1n2-c1ccccc1
InChIInChI=1S/C40H21N5/c1-44-34-17-9-14-30(25-43)38(34)40-32(26-10-4-2-5-11-26)20-21-35-39(40)33-19-18-27(37-28(23-41)12-8-13-29(37)24-42)22-36(33)45(35)31-15-6-3-7-16-31/h2-22H
InChIKeyOTJRHDITHCLKLY-UHFFFAOYSA-N
MW571.64 g/mol
LogP9.95
Rot. Bonds4

About 2-[5-(2-cyano-6-isocyanophenyl)-6,9-diphenylcarbazol-2-yl]benzene-1,3-dicarbonitrile

2-[5-(2-cyano-6-isocyanophenyl)-6,9-diphenylcarbazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 155645713) has the molecular formula C40H21N5 and a molecular weight of 571.64 g/mol. Its IUPAC name is 2-[5-(2-cyano-6-isocyanophenyl)-6,9-diphenylcarbazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[5-(2-cyano-6-isocyanophenyl)-6,9-diphenylcarbazol-2-yl]benzene-1,3-dicarbonitrile
PubChem CID155645713
Molecular FormulaC40H21N5
Molecular Weight571.64 g/mol
Exact Mass571.18
IUPAC Name2-[5-(2-cyano-6-isocyanophenyl)-6,9-diphenylcarbazol-2-yl]benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1cccc(C#N)c1-c1c(-c2ccccc2)ccc2c1c1ccc(-c3c(C#N)cccc3C#N)cc1n2-c1ccccc1
InChIInChI=1S/C40H21N5/c1-44-34-17-9-14-30(25-43)38(34)40-32(26-10-4-2-5-11-26)20-21-35-39(40)33-19-18-27(37-28(23-41)12-8-13-29(37)24-42)22-36(33)45(35)31-15-6-3-7-16-31/h2-22H
InChIKeyOTJRHDITHCLKLY-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-[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-(3,9-diphenylcarbazol-4-yl)benzene-1,3-dicarbonitrile
CID 155357747
3-isocyano-2-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]benzonitrile
CID 155645685
2-(6,9-diphenylcarbazol-2-yl)benzene-1,3-dicarbonitrile
CID 155357795
2-isocyano-4-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]benzonitrile
CID 161165462
2-[8-(2-cyanophenyl)-9-phenylcarbazol-3-yl]-3-isocyanobenzonitrile
CID 155645760
2-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]-3-isocyanobenzonitrile
CID 140903204
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-[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
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
2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]-3-isocyanobenzonitrile
CID 157192825

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-cyano-6-isocyanophenyl)-6,9-diphenylcarbazol-2-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[5-(2-cyano-6-isocyanophenyl)-6,9-diphenylcarbazol-2-yl]benzene-1,3-dicarbonitrile (CID 155645713) is 2-[5-(2-cyano-6-isocyanophenyl)-6,9-diphenylcarbazol-2-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[5-(2-cyano-6-isocyanophenyl)-6,9-diphenylcarbazol-2-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[5-(2-cyano-6-isocyanophenyl)-6,9-diphenylcarbazol-2-yl]benzene-1,3-dicarbonitrile is [C-]#[N+]c1cccc(C#N)c1-c1c(-c2ccccc2)ccc2c1c1ccc(-c3c(C#N)cccc3C#N)cc1n2-c1ccccc1.
What is the InChIKey of 2-[5-(2-cyano-6-isocyanophenyl)-6,9-diphenylcarbazol-2-yl]benzene-1,3-dicarbonitrile?
The InChIKey is OTJRHDITHCLKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H21N5/c1-44-34-17-9-14-30(25-43)38(34)40-32(26-10-4-2-5-11-26)20-21-35-39(40)33-19-18-27(37-28(23-41)12-8-13-29(37)24-42)22-36(33)45(35)31-15-6-3-7-16-31/h2-22H.
What are the key properties of 2-[5-(2-cyano-6-isocyanophenyl)-6,9-diphenylcarbazol-2-yl]benzene-1,3-dicarbonitrile?
2-[5-(2-cyano-6-isocyanophenyl)-6,9-diphenylcarbazol-2-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-[5-(2-cyano-6-isocyanophenyl)-6,9-diphenylcarbazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 155645713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).