2-(4-carbazol-9-ylphenyl)-5-[2-(1-isocyanocarbazol-9-yl)phenyl]benzonitrile

C44H26N4 — CID 155604643

IUPAC2-(4-carbazol-9-ylphenyl)-5-[2-(1-isocyanocarbazol-9-yl)phenyl]benzonitrile
SMILES[C-]#[N+]c1cccc2c3ccccc3n(-c3ccccc3-c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c(C#N)c3)c12
InChIInChI=1S/C44H26N4/c1-46-39-16-10-15-38-37-14-5-9-20-43(37)48(44(38)39)40-17-6-2-11-34(40)30-23-26-33(31(27-30)28-45)29-21-24-32(25-22-29)47-41-18-7-3-12-35(41)36-13-4-8-19-42(36)47/h2-27H
InChIKeyBLMAOJMMGFSDHT-UHFFFAOYSA-N
MW610.72 g/mol
LogP11.64
Rot. Bonds4

About 2-(4-carbazol-9-ylphenyl)-5-[2-(1-isocyanocarbazol-9-yl)phenyl]benzonitrile

2-(4-carbazol-9-ylphenyl)-5-[2-(1-isocyanocarbazol-9-yl)phenyl]benzonitrile (PubChem CID 155604643) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 2-(4-carbazol-9-ylphenyl)-5-[2-(1-isocyanocarbazol-9-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-(4-carbazol-9-ylphenyl)-5-[2-(1-isocyanocarbazol-9-yl)phenyl]benzonitrile
PubChem CID155604643
Molecular FormulaC44H26N4
Molecular Weight610.72 g/mol
Exact Mass610.22
IUPAC Name2-(4-carbazol-9-ylphenyl)-5-[2-(1-isocyanocarbazol-9-yl)phenyl]benzonitrile
SMILES[C-]#[N+]c1cccc2c3ccccc3n(-c3ccccc3-c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c(C#N)c3)c12
InChIInChI=1S/C44H26N4/c1-46-39-16-10-15-38-37-14-5-9-20-43(37)48(44(38)39)40-17-6-2-11-34(40)30-23-26-33(31(27-30)28-45)29-21-24-32(25-22-29)47-41-18-7-3-12-35(41)36-13-4-8-19-42(36)47/h2-27H
InChIKeyBLMAOJMMGFSDHT-UHFFFAOYSA-N
XLogP11.64
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-[2-[4-cyano-3-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604021
5-carbazol-9-yl-2-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile
CID 155603787
9-[3-[3-cyano-4-[2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603697
2-(2-carbazol-9-yl-3-isocyanophenyl)-5-(4-carbazol-9-ylphenyl)benzonitrile
CID 155604937
5-carbazol-9-yl-2-[3-[2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile;5-carbazol-9-yl-2-[3-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile;5-carbazol-9-yl-2-[3-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile;9-[4-[5-(2-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]carbazole-4-carbonitrile
CID 157470451
2-(3-carbazol-9-yl-2-isocyanophenyl)-5-(2-carbazol-9-ylphenyl)benzonitrile
CID 155603846
2-(2-carbazol-9-ylcarbazol-9-yl)-5-[2-(1-isocyanocarbazol-9-yl)phenyl]benzonitrile;7-carbazol-9-yl-9-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]carbazole-3-carbonitrile;7-carbazol-9-yl-9-[4-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]carbazole-3-carbonitrile
CID 160800500
5-carbazol-9-yl-2-[4-(2-carbazol-9-ylphenyl)phenyl]benzonitrile
CID 155080617
9-[2-[4-(4-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]carbazole-1-carbonitrile
CID 155081310
5-(2-carbazol-9-ylphenyl)-2-(3-carbazol-9-ylphenyl)benzonitrile
CID 155079678
9-[3-cyano-2-[2-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604423
9-[4-[2-[3-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603582

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbazol-9-ylphenyl)-5-[2-(1-isocyanocarbazol-9-yl)phenyl]benzonitrile?
The IUPAC name of 2-(4-carbazol-9-ylphenyl)-5-[2-(1-isocyanocarbazol-9-yl)phenyl]benzonitrile (CID 155604643) is 2-(4-carbazol-9-ylphenyl)-5-[2-(1-isocyanocarbazol-9-yl)phenyl]benzonitrile.
What is the SMILES notation for 2-(4-carbazol-9-ylphenyl)-5-[2-(1-isocyanocarbazol-9-yl)phenyl]benzonitrile?
The canonical SMILES for 2-(4-carbazol-9-ylphenyl)-5-[2-(1-isocyanocarbazol-9-yl)phenyl]benzonitrile is [C-]#[N+]c1cccc2c3ccccc3n(-c3ccccc3-c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c(C#N)c3)c12.
What is the InChIKey of 2-(4-carbazol-9-ylphenyl)-5-[2-(1-isocyanocarbazol-9-yl)phenyl]benzonitrile?
The InChIKey is BLMAOJMMGFSDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c1-46-39-16-10-15-38-37-14-5-9-20-43(37)48(44(38)39)40-17-6-2-11-34(40)30-23-26-33(31(27-30)28-45)29-21-24-32(25-22-29)47-41-18-7-3-12-35(41)36-13-4-8-19-42(36)47/h2-27H.
What are the key properties of 2-(4-carbazol-9-ylphenyl)-5-[2-(1-isocyanocarbazol-9-yl)phenyl]benzonitrile?
2-(4-carbazol-9-ylphenyl)-5-[2-(1-isocyanocarbazol-9-yl)phenyl]benzonitrile has a molecular weight of 610.72 g/mol, XLogP of 11.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbazol-9-ylphenyl)-5-[2-(1-isocyanocarbazol-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 155604643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).