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

C40H20N6 — CID 167401161

IUPAC9-[4-cyano-2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc(C#N)cc1-c1cc(C#N)ccc1-n1c2ccccc2c2cc(C#N)ccc21
InChIInChI=1S/C40H20N6/c1-44-28-13-17-40-34(21-28)30-7-3-5-9-36(30)46(40)39-16-12-27(24-43)20-33(39)32-19-26(23-42)11-15-38(32)45-35-8-4-2-6-29(35)31-18-25(22-41)10-14-37(31)45/h2-21H
InChIKeyVHUIISIQGZECFP-UHFFFAOYSA-N
MW584.64 g/mol
LogP9.71
Rot. Bonds3

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

9-[4-cyano-2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 167401161) has the molecular formula C40H20N6 and a molecular weight of 584.64 g/mol. Its IUPAC name is 9-[4-cyano-2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[4-cyano-2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
PubChem CID167401161
Molecular FormulaC40H20N6
Molecular Weight584.64 g/mol
Exact Mass584.17
IUPAC Name9-[4-cyano-2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc(C#N)cc1-c1cc(C#N)ccc1-n1c2ccccc2c2cc(C#N)ccc21
InChIInChI=1S/C40H20N6/c1-44-28-13-17-40-34(21-28)30-7-3-5-9-36(30)46(40)39-16-12-27(24-43)20-33(39)32-19-26(23-42)11-15-38(32)45-35-8-4-2-6-29(35)31-18-25(22-41)10-14-37(31)45/h2-21H
InChIKeyVHUIISIQGZECFP-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-(2-carbazol-9-ylphenyl)phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 159259962
9-[2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]-3-pyridinyl]carbazole-3-carbonitrile
CID 153455486
3-[2-(4-carbazol-9-yl-3-cyanophenyl)phenyl]-4-(3-isocyanocarbazol-9-yl)benzonitrile
CID 155604954
3-(2-carbazol-9-yl-5-isocyanophenyl)-4-triphenylsilylbenzonitrile
CID 153318252
9-[2-[2-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140823103
9-[2-(2-carbazol-9-yl-3-cyanophenyl)phenyl]carbazole-3-carbonitrile;9-[2-(2-carbazol-9-yl-4-cyanophenyl)phenyl]carbazole-3-carbonitrile;9-[2-(2-carbazol-9-yl-5-isocyanophenyl)phenyl]carbazole-3-carbonitrile;9-[2-[3-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[4-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[4-cyano-2-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 158250741
9-[4-[3-(2-carbazol-9-yl-5-cyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile
CID 155603716
9-[4-cyano-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanocarbazol-9-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 154603054
9-(6-carbazol-9-yl-2-pyridinyl)carbazole-3,6-dicarbonitrile;9-[6-(3-isocyanocarbazol-9-yl)-2-pyridinyl]carbazole-3-carbonitrile
CID 158309650
9-[2-cyano-5-(3-cyanophenyl)-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
CID 155646735
9-[2-[6-isocyano-9-(3-isocyanophenyl)carbazol-4-yl]phenyl]carbazole-3-carbonitrile
CID 140760338
9-[2-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 140822705

Frequently Asked Questions

What is the IUPAC name of 9-[4-cyano-2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[4-cyano-2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile (CID 167401161) is 9-[4-cyano-2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[4-cyano-2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[4-cyano-2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc(C#N)cc1-c1cc(C#N)ccc1-n1c2ccccc2c2cc(C#N)ccc21.
What is the InChIKey of 9-[4-cyano-2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?
The InChIKey is VHUIISIQGZECFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20N6/c1-44-28-13-17-40-34(21-28)30-7-3-5-9-36(30)46(40)39-16-12-27(24-43)20-33(39)32-19-26(23-42)11-15-38(32)45-35-8-4-2-6-29(35)31-18-25(22-41)10-14-37(31)45/h2-21H.
What are the key properties of 9-[4-cyano-2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?
9-[4-cyano-2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]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-[4-cyano-2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 167401161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).