9-[2-cyano-5-(3-cyanophenyl)-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile

C40H20N6 — CID 155646735

IUPAC9-[2-cyano-5-(3-cyanophenyl)-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cc(C#N)c(-n2c3ccccc3c3cc(C#N)ccc32)cc1-c1cccc(C#N)c1
InChIInChI=1S/C40H20N6/c1-44-29-14-16-38-34(20-29)31-10-3-5-12-36(31)46(38)40-19-28(24-43)39(21-32(40)27-8-6-7-25(17-27)22-41)45-35-11-4-2-9-30(35)33-18-26(23-42)13-15-37(33)45/h2-21H
InChIKeyRQPNKTIJLISKQP-UHFFFAOYSA-N
MW584.64 g/mol
LogP9.71
Rot. Bonds3

About 9-[2-cyano-5-(3-cyanophenyl)-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile

9-[2-cyano-5-(3-cyanophenyl)-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile (PubChem CID 155646735) has the molecular formula C40H20N6 and a molecular weight of 584.64 g/mol. Its IUPAC name is 9-[2-cyano-5-(3-cyanophenyl)-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[2-cyano-5-(3-cyanophenyl)-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
PubChem CID155646735
Molecular FormulaC40H20N6
Molecular Weight584.64 g/mol
Exact Mass584.17
IUPAC Name9-[2-cyano-5-(3-cyanophenyl)-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cc(C#N)c(-n2c3ccccc3c3cc(C#N)ccc32)cc1-c1cccc(C#N)c1
InChIInChI=1S/C40H20N6/c1-44-29-14-16-38-34(20-29)31-10-3-5-12-36(31)46(38)40-19-28(24-43)39(21-32(40)27-8-6-7-25(17-27)22-41)45-35-11-4-2-9-30(35)33-18-26(23-42)13-15-37(33)45/h2-21H
InChIKeyRQPNKTIJLISKQP-UHFFFAOYSA-N
XLogP9.71
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.64
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-[2-cyano-4-(3-cyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]carbazole-3-carbonitrile
CID 155377727
9-[2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-7-isocyanocarbazole-2-carbonitrile
CID 155646678
9-[4-cyano-2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167401161
9-[5-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 155605003
5-[3-(3-cyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-[3-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 153302793
9-[2-(2-carbazol-9-ylphenyl)phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 159259962
9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile
CID 155604610
9-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 157137099
9-[4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 155604994
9-[4-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155603738
9-[2-cyano-5-(3-cyanophenyl)-3-(3,6-diisocyanocarbazol-9-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 155646994
3-[2-(4-carbazol-9-yl-3-cyanophenyl)phenyl]-4-(3-isocyanocarbazol-9-yl)benzonitrile
CID 155604954

Frequently Asked Questions

What is the IUPAC name of 9-[2-cyano-5-(3-cyanophenyl)-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[2-cyano-5-(3-cyanophenyl)-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile (CID 155646735) is 9-[2-cyano-5-(3-cyanophenyl)-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[2-cyano-5-(3-cyanophenyl)-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[2-cyano-5-(3-cyanophenyl)-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cc(C#N)c(-n2c3ccccc3c3cc(C#N)ccc32)cc1-c1cccc(C#N)c1.
What is the InChIKey of 9-[2-cyano-5-(3-cyanophenyl)-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile?
The InChIKey is RQPNKTIJLISKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20N6/c1-44-29-14-16-38-34(20-29)31-10-3-5-12-36(31)46(38)40-19-28(24-43)39(21-32(40)27-8-6-7-25(17-27)22-41)45-35-11-4-2-9-30(35)33-18-26(23-42)13-15-37(33)45/h2-21H.
What are the key properties of 9-[2-cyano-5-(3-cyanophenyl)-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile?
9-[2-cyano-5-(3-cyanophenyl)-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile has a molecular weight of 584.64 g/mol, XLogP of 9.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-cyano-5-(3-cyanophenyl)-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 155646735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).