2-(2-carbazol-9-yl-3-isocyanophenyl)-5-(4-carbazol-9-ylphenyl)benzonitrile

C44H26N4 — CID 155604937

IUPAC2-(2-carbazol-9-yl-3-isocyanophenyl)-5-(4-carbazol-9-ylphenyl)benzonitrile
SMILES[C-]#[N+]c1cccc(-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2C#N)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C44H26N4/c1-46-39-16-10-15-38(44(39)48-42-19-8-4-13-36(42)37-14-5-9-20-43(37)48)33-26-23-30(27-31(33)28-45)29-21-24-32(25-22-29)47-40-17-6-2-11-34(40)35-12-3-7-18-41(35)47/h2-27H
InChIKeyQPUFQPGPVVFEQE-UHFFFAOYSA-N
MW610.72 g/mol
LogP11.64
Rot. Bonds4

About 2-(2-carbazol-9-yl-3-isocyanophenyl)-5-(4-carbazol-9-ylphenyl)benzonitrile

2-(2-carbazol-9-yl-3-isocyanophenyl)-5-(4-carbazol-9-ylphenyl)benzonitrile (PubChem CID 155604937) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 2-(2-carbazol-9-yl-3-isocyanophenyl)-5-(4-carbazol-9-ylphenyl)benzonitrile.

Molecular Properties

Compound Name2-(2-carbazol-9-yl-3-isocyanophenyl)-5-(4-carbazol-9-ylphenyl)benzonitrile
PubChem CID155604937
Molecular FormulaC44H26N4
Molecular Weight610.72 g/mol
Exact Mass610.22
IUPAC Name2-(2-carbazol-9-yl-3-isocyanophenyl)-5-(4-carbazol-9-ylphenyl)benzonitrile
SMILES[C-]#[N+]c1cccc(-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2C#N)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C44H26N4/c1-46-39-16-10-15-38(44(39)48-42-19-8-4-13-36(42)37-14-5-9-20-43(37)48)33-26-23-30(27-31(33)28-45)29-21-24-32(25-22-29)47-40-17-6-2-11-34(40)35-12-3-7-18-41(35)47/h2-27H
InChIKeyQPUFQPGPVVFEQE-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

5-carbazol-9-yl-2-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile
CID 155603787
9-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-6-isocyanophenyl]carbazole-4-carbonitrile
CID 155605095
9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 155604163
9-[4-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-2-carbonitrile
CID 155603718
2-(4-carbazol-9-ylphenyl)-5-[2-(1-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155604643
2-carbazol-9-yl-5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile
CID 155603603
2-carbazol-9-yl-4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile
CID 155603483
2-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzonitrile
CID 140779790
9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-6-isocyanophenyl]carbazole-3,5-dicarbonitrile
CID 155605019
5-(4-carbazol-9-ylphenyl)-2-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155604262
4-carbazol-9-yl-3-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanobenzonitrile
CID 155604271
9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,5-dicarbonitrile
CID 155604281

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbazol-9-yl-3-isocyanophenyl)-5-(4-carbazol-9-ylphenyl)benzonitrile?
The IUPAC name of 2-(2-carbazol-9-yl-3-isocyanophenyl)-5-(4-carbazol-9-ylphenyl)benzonitrile (CID 155604937) is 2-(2-carbazol-9-yl-3-isocyanophenyl)-5-(4-carbazol-9-ylphenyl)benzonitrile.
What is the SMILES notation for 2-(2-carbazol-9-yl-3-isocyanophenyl)-5-(4-carbazol-9-ylphenyl)benzonitrile?
The canonical SMILES for 2-(2-carbazol-9-yl-3-isocyanophenyl)-5-(4-carbazol-9-ylphenyl)benzonitrile is [C-]#[N+]c1cccc(-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2C#N)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2-(2-carbazol-9-yl-3-isocyanophenyl)-5-(4-carbazol-9-ylphenyl)benzonitrile?
The InChIKey is QPUFQPGPVVFEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c1-46-39-16-10-15-38(44(39)48-42-19-8-4-13-36(42)37-14-5-9-20-43(37)48)33-26-23-30(27-31(33)28-45)29-21-24-32(25-22-29)47-40-17-6-2-11-34(40)35-12-3-7-18-41(35)47/h2-27H.
What are the key properties of 2-(2-carbazol-9-yl-3-isocyanophenyl)-5-(4-carbazol-9-ylphenyl)benzonitrile?
2-(2-carbazol-9-yl-3-isocyanophenyl)-5-(4-carbazol-9-ylphenyl)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-(2-carbazol-9-yl-3-isocyanophenyl)-5-(4-carbazol-9-ylphenyl)benzonitrile is sourced from PubChem (CID 155604937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).