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

C34H17N5 — CID 155645689

IUPAC2-[5-(2-cyano-6-isocyanophenyl)-9-phenylcarbazol-1-yl]benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1cccc(C#N)c1-c1cccc2c1c1cccc(-c3c(C#N)cccc3C#N)c1n2-c1ccccc1
InChIInChI=1S/C34H17N5/c1-38-29-17-6-11-24(21-37)32(29)26-14-8-18-30-33(26)28-16-7-15-27(31-22(19-35)9-5-10-23(31)20-36)34(28)39(30)25-12-3-2-4-13-25/h2-18H
InChIKeyICAUXNPNWHZNKM-UHFFFAOYSA-N
MW495.55 g/mol
LogP8.28
Rot. Bonds3

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

2-[5-(2-cyano-6-isocyanophenyl)-9-phenylcarbazol-1-yl]benzene-1,3-dicarbonitrile (PubChem CID 155645689) has the molecular formula C34H17N5 and a molecular weight of 495.55 g/mol. Its IUPAC name is 2-[5-(2-cyano-6-isocyanophenyl)-9-phenylcarbazol-1-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[5-(2-cyano-6-isocyanophenyl)-9-phenylcarbazol-1-yl]benzene-1,3-dicarbonitrile
PubChem CID155645689
Molecular FormulaC34H17N5
Molecular Weight495.55 g/mol
Exact Mass495.15
IUPAC Name2-[5-(2-cyano-6-isocyanophenyl)-9-phenylcarbazol-1-yl]benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1cccc(C#N)c1-c1cccc2c1c1cccc(-c3c(C#N)cccc3C#N)c1n2-c1ccccc1
InChIInChI=1S/C34H17N5/c1-38-29-17-6-11-24(21-37)32(29)26-14-8-18-30-33(26)28-16-7-15-27(31-22(19-35)9-5-10-23(31)20-36)34(28)39(30)25-12-3-2-4-13-25/h2-18H
InChIKeyICAUXNPNWHZNKM-UHFFFAOYSA-N
XLogP8.28
TPSA80.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 58.28
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-(3,5-diphenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile
CID 155645720
2-(5,9-diphenylcarbazol-1-yl)benzene-1,3-dicarbonitrile
CID 155357386
2-[8-(2-cyano-6-isocyanophenyl)-9-(4-phenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile
CID 155645675
2-(5,7-diphenylindolo[2,3-b]carbazol-6-yl)-3-isocyanobenzonitrile
CID 140877447
2-[5-(2-cyano-6-isocyanophenyl)-9-(9-phenylcarbazol-3-yl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 155645644
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-[8-(2-cyanophenyl)-9-phenylcarbazol-3-yl]-3-isocyanobenzonitrile
CID 155645760
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)-6,9-diphenylcarbazol-2-yl]benzene-1,3-dicarbonitrile
CID 155645713
3-isocyano-2-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]benzonitrile
CID 155645685
2-[8-(2,6-dicyanophenyl)-9-(4-phenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile
CID 155357809
2-[10-(5-phenylindolo[3,2-b]indol-10-yl)fluoranthen-7-yl]benzene-1,3-dicarbonitrile
CID 145009472

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-cyano-6-isocyanophenyl)-9-phenylcarbazol-1-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[5-(2-cyano-6-isocyanophenyl)-9-phenylcarbazol-1-yl]benzene-1,3-dicarbonitrile (CID 155645689) is 2-[5-(2-cyano-6-isocyanophenyl)-9-phenylcarbazol-1-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[5-(2-cyano-6-isocyanophenyl)-9-phenylcarbazol-1-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[5-(2-cyano-6-isocyanophenyl)-9-phenylcarbazol-1-yl]benzene-1,3-dicarbonitrile is [C-]#[N+]c1cccc(C#N)c1-c1cccc2c1c1cccc(-c3c(C#N)cccc3C#N)c1n2-c1ccccc1.
What is the InChIKey of 2-[5-(2-cyano-6-isocyanophenyl)-9-phenylcarbazol-1-yl]benzene-1,3-dicarbonitrile?
The InChIKey is ICAUXNPNWHZNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H17N5/c1-38-29-17-6-11-24(21-37)32(29)26-14-8-18-30-33(26)28-16-7-15-27(31-22(19-35)9-5-10-23(31)20-36)34(28)39(30)25-12-3-2-4-13-25/h2-18H.
What are the key properties of 2-[5-(2-cyano-6-isocyanophenyl)-9-phenylcarbazol-1-yl]benzene-1,3-dicarbonitrile?
2-[5-(2-cyano-6-isocyanophenyl)-9-phenylcarbazol-1-yl]benzene-1,3-dicarbonitrile has a molecular weight of 495.55 g/mol, XLogP of 8.28, 3 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)-9-phenylcarbazol-1-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 155645689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).