4-carbazol-9-yl-2-[4-(2-carbazol-9-ylphenyl)phenyl]-3-isocyanobenzonitrile

C44H26N4 — CID 155605175

IUPAC4-carbazol-9-yl-2-[4-(2-carbazol-9-ylphenyl)phenyl]-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)ccc(C#N)c1-c1ccc(-c2ccccc2-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C44H26N4/c1-46-44-42(48-40-20-10-5-15-35(40)36-16-6-11-21-41(36)48)27-26-31(28-45)43(44)30-24-22-29(23-25-30)32-12-2-7-17-37(32)47-38-18-8-3-13-33(38)34-14-4-9-19-39(34)47/h2-27H
InChIKeyVOMSAFRENLDZNX-UHFFFAOYSA-N
MW610.72 g/mol
LogP11.64
Rot. Bonds4

About 4-carbazol-9-yl-2-[4-(2-carbazol-9-ylphenyl)phenyl]-3-isocyanobenzonitrile

4-carbazol-9-yl-2-[4-(2-carbazol-9-ylphenyl)phenyl]-3-isocyanobenzonitrile (PubChem CID 155605175) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 4-carbazol-9-yl-2-[4-(2-carbazol-9-ylphenyl)phenyl]-3-isocyanobenzonitrile.

Molecular Properties

Compound Name4-carbazol-9-yl-2-[4-(2-carbazol-9-ylphenyl)phenyl]-3-isocyanobenzonitrile
PubChem CID155605175
Molecular FormulaC44H26N4
Molecular Weight610.72 g/mol
Exact Mass610.22
IUPAC Name4-carbazol-9-yl-2-[4-(2-carbazol-9-ylphenyl)phenyl]-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)ccc(C#N)c1-c1ccc(-c2ccccc2-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C44H26N4/c1-46-44-42(48-40-20-10-5-15-35(40)36-16-6-11-21-41(36)48)27-26-31(28-45)43(44)30-24-22-29(23-25-30)32-12-2-7-17-37(32)47-38-18-8-3-13-33(38)34-14-4-9-19-39(34)47/h2-27H
InChIKeyVOMSAFRENLDZNX-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

2-(3-carbazol-9-yl-2-isocyanophenyl)-5-(2-carbazol-9-ylphenyl)benzonitrile
CID 155603846
2-carbazol-9-yl-3-isocyano-4-[4-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile
CID 155603662
3-(2-carbazol-9-ylphenyl)-5-(4-carbazol-9-ylphenyl)-2-isocyanobenzonitrile
CID 155604027
4-(2-carbazol-9-ylphenyl)-2-(4-carbazol-9-ylphenyl)benzene-1,3-dicarbonitrile
CID 155079721
2-(4-carbazol-9-ylphenyl)-3-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155603947
3-(2-carbazol-9-ylphenyl)-2-[4-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155604462
2-carbazol-9-yl-4-[2-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]benzonitrile
CID 155604302
9-[2-[2-(4-carbazol-9-ylphenyl)-6-cyanophenyl]phenyl]carbazole-4-carbonitrile
CID 155079506
5-carbazol-9-yl-2-isocyano-3-[4-(10-phenylanthracen-9-yl)phenyl]benzonitrile
CID 167336215
3,4-di(carbazol-9-yl)-2-[2,3-di(carbazol-9-yl)-6-isocyanophenyl]benzonitrile
CID 140793792
4-carbazol-9-yl-2-[3-(2-carbazol-9-ylphenyl)phenyl]benzene-1,3-dicarbonitrile
CID 155081385
5-carbazol-9-yl-2-[4-(2-carbazol-9-ylphenyl)phenyl]benzonitrile
CID 155080617

Frequently Asked Questions

What is the IUPAC name of 4-carbazol-9-yl-2-[4-(2-carbazol-9-ylphenyl)phenyl]-3-isocyanobenzonitrile?
The IUPAC name of 4-carbazol-9-yl-2-[4-(2-carbazol-9-ylphenyl)phenyl]-3-isocyanobenzonitrile (CID 155605175) is 4-carbazol-9-yl-2-[4-(2-carbazol-9-ylphenyl)phenyl]-3-isocyanobenzonitrile.
What is the SMILES notation for 4-carbazol-9-yl-2-[4-(2-carbazol-9-ylphenyl)phenyl]-3-isocyanobenzonitrile?
The canonical SMILES for 4-carbazol-9-yl-2-[4-(2-carbazol-9-ylphenyl)phenyl]-3-isocyanobenzonitrile is [C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)ccc(C#N)c1-c1ccc(-c2ccccc2-n2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 4-carbazol-9-yl-2-[4-(2-carbazol-9-ylphenyl)phenyl]-3-isocyanobenzonitrile?
The InChIKey is VOMSAFRENLDZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c1-46-44-42(48-40-20-10-5-15-35(40)36-16-6-11-21-41(36)48)27-26-31(28-45)43(44)30-24-22-29(23-25-30)32-12-2-7-17-37(32)47-38-18-8-3-13-33(38)34-14-4-9-19-39(34)47/h2-27H.
What are the key properties of 4-carbazol-9-yl-2-[4-(2-carbazol-9-ylphenyl)phenyl]-3-isocyanobenzonitrile?
4-carbazol-9-yl-2-[4-(2-carbazol-9-ylphenyl)phenyl]-3-isocyanobenzonitrile 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 4-carbazol-9-yl-2-[4-(2-carbazol-9-ylphenyl)phenyl]-3-isocyanobenzonitrile is sourced from PubChem (CID 155605175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).