2-[2-(2-carbazol-9-ylphenyl)phenyl]-6-(1-isocyanocarbazol-9-yl)benzonitrile

C44H26N4 — CID 155604997

IUPAC2-[2-(2-carbazol-9-ylphenyl)phenyl]-6-(1-isocyanocarbazol-9-yl)benzonitrile
SMILES[C-]#[N+]c1cccc2c3ccccc3n(-c3cccc(-c4ccccc4-c4ccccc4-n4c5ccccc5c5ccccc54)c3C#N)c12
InChIInChI=1S/C44H26N4/c1-46-38-22-12-21-36-35-19-7-11-26-42(35)48(44(36)38)43-27-13-20-31(37(43)28-45)29-14-2-3-15-30(29)32-16-4-8-23-39(32)47-40-24-9-5-17-33(40)34-18-6-10-25-41(34)47/h2-27H
InChIKeyHHNKBLYZWWIXBO-UHFFFAOYSA-N
MW610.72 g/mol
LogP11.64
Rot. Bonds4

About 2-[2-(2-carbazol-9-ylphenyl)phenyl]-6-(1-isocyanocarbazol-9-yl)benzonitrile

2-[2-(2-carbazol-9-ylphenyl)phenyl]-6-(1-isocyanocarbazol-9-yl)benzonitrile (PubChem CID 155604997) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 2-[2-(2-carbazol-9-ylphenyl)phenyl]-6-(1-isocyanocarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name2-[2-(2-carbazol-9-ylphenyl)phenyl]-6-(1-isocyanocarbazol-9-yl)benzonitrile
PubChem CID155604997
Molecular FormulaC44H26N4
Molecular Weight610.72 g/mol
Exact Mass610.22
IUPAC Name2-[2-(2-carbazol-9-ylphenyl)phenyl]-6-(1-isocyanocarbazol-9-yl)benzonitrile
SMILES[C-]#[N+]c1cccc2c3ccccc3n(-c3cccc(-c4ccccc4-c4ccccc4-n4c5ccccc5c5ccccc54)c3C#N)c12
InChIInChI=1S/C44H26N4/c1-46-38-22-12-21-36-35-19-7-11-26-42(35)48(44(36)38)43-27-13-20-31(37(43)28-45)29-14-2-3-15-30(29)32-16-4-8-23-39(32)47-40-24-9-5-17-33(40)34-18-6-10-25-41(34)47/h2-27H
InChIKeyHHNKBLYZWWIXBO-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-[3-[2-cyano-3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604030
9-[2-[3-(3-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155603610
9-[3-[2-(2-carbazol-9-ylphenyl)-5-cyanophenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155605176
2-(4-carbazol-9-ylphenyl)-5-[2-(1-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155604643
9-[2-[3-(4-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]phenyl]carbazole-1-carbonitrile
CID 154958337
9-[3-[2-(1-carbazol-9-ylcarbazol-9-yl)phenyl]-2-cyanophenyl]carbazole-2-carbonitrile
CID 154958564
4-(2-carbazol-9-ylphenyl)-9-(2-isocyanophenyl)carbazole
CID 140760363
9-[2-[2-(3-carbazol-9-yl-2-cyanophenyl)phenyl]phenyl]carbazole-2,6-dicarbonitrile
CID 155081146
9-[2-[3-[3-cyano-5-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604028
9-[3-[3-(2-carbazol-9-ylphenyl)-5-cyanophenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155604983
2-carbazol-9-yl-4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile
CID 155603483
2-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-(4-isocyanocarbazol-9-yl)benzonitrile
CID 177256897

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-carbazol-9-ylphenyl)phenyl]-6-(1-isocyanocarbazol-9-yl)benzonitrile?
The IUPAC name of 2-[2-(2-carbazol-9-ylphenyl)phenyl]-6-(1-isocyanocarbazol-9-yl)benzonitrile (CID 155604997) is 2-[2-(2-carbazol-9-ylphenyl)phenyl]-6-(1-isocyanocarbazol-9-yl)benzonitrile.
What is the SMILES notation for 2-[2-(2-carbazol-9-ylphenyl)phenyl]-6-(1-isocyanocarbazol-9-yl)benzonitrile?
The canonical SMILES for 2-[2-(2-carbazol-9-ylphenyl)phenyl]-6-(1-isocyanocarbazol-9-yl)benzonitrile is [C-]#[N+]c1cccc2c3ccccc3n(-c3cccc(-c4ccccc4-c4ccccc4-n4c5ccccc5c5ccccc54)c3C#N)c12.
What is the InChIKey of 2-[2-(2-carbazol-9-ylphenyl)phenyl]-6-(1-isocyanocarbazol-9-yl)benzonitrile?
The InChIKey is HHNKBLYZWWIXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c1-46-38-22-12-21-36-35-19-7-11-26-42(35)48(44(36)38)43-27-13-20-31(37(43)28-45)29-14-2-3-15-30(29)32-16-4-8-23-39(32)47-40-24-9-5-17-33(40)34-18-6-10-25-41(34)47/h2-27H.
What are the key properties of 2-[2-(2-carbazol-9-ylphenyl)phenyl]-6-(1-isocyanocarbazol-9-yl)benzonitrile?
2-[2-(2-carbazol-9-ylphenyl)phenyl]-6-(1-isocyanocarbazol-9-yl)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-(2-carbazol-9-ylphenyl)phenyl]-6-(1-isocyanocarbazol-9-yl)benzonitrile is sourced from PubChem (CID 155604997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).