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

C44H26N4 — CID 155603846

IUPAC2-(3-carbazol-9-yl-2-isocyanophenyl)-5-(2-carbazol-9-ylphenyl)benzonitrile
SMILES[C-]#[N+]c1c(-c2ccc(-c3ccccc3-n3c4ccccc4c4ccccc43)cc2C#N)cccc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C44H26N4/c1-46-44-37(18-12-24-43(44)48-41-22-10-5-16-35(41)36-17-6-11-23-42(36)48)31-26-25-29(27-30(31)28-45)32-13-2-7-19-38(32)47-39-20-8-3-14-33(39)34-15-4-9-21-40(34)47/h2-27H
InChIKeyPSNWAKZENKTZBS-UHFFFAOYSA-N
MW610.72 g/mol
LogP11.64
Rot. Bonds4

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

2-(3-carbazol-9-yl-2-isocyanophenyl)-5-(2-carbazol-9-ylphenyl)benzonitrile (PubChem CID 155603846) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 2-(3-carbazol-9-yl-2-isocyanophenyl)-5-(2-carbazol-9-ylphenyl)benzonitrile.

Molecular Properties

Compound Name2-(3-carbazol-9-yl-2-isocyanophenyl)-5-(2-carbazol-9-ylphenyl)benzonitrile
PubChem CID155603846
Molecular FormulaC44H26N4
Molecular Weight610.72 g/mol
Exact Mass610.22
IUPAC Name2-(3-carbazol-9-yl-2-isocyanophenyl)-5-(2-carbazol-9-ylphenyl)benzonitrile
SMILES[C-]#[N+]c1c(-c2ccc(-c3ccccc3-n3c4ccccc4c4ccccc43)cc2C#N)cccc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C44H26N4/c1-46-44-37(18-12-24-43(44)48-41-22-10-5-16-35(41)36-17-6-11-23-42(36)48)31-26-25-29(27-30(31)28-45)32-13-2-7-19-38(32)47-39-20-8-3-14-33(39)34-15-4-9-21-40(34)47/h2-27H
InChIKeyPSNWAKZENKTZBS-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-(2-carbazol-9-ylphenyl)-2-(3-carbazol-9-ylphenyl)benzonitrile
CID 155079678
3-(2-carbazol-9-ylphenyl)-5-(4-carbazol-9-ylphenyl)-2-isocyanobenzonitrile
CID 155604027
2-(4-carbazol-9-ylphenyl)-5-[2-(1-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155604643
5-(4-carbazol-9-ylphenyl)-2-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155604262
5-(5-carbazol-9-yl-2-cyanophenyl)-2-(2-carbazol-9-ylphenyl)benzonitrile
CID 155080790
4-carbazol-9-yl-2-[4-(2-carbazol-9-ylphenyl)phenyl]-3-isocyanobenzonitrile
CID 155605175
5-[3-(2-carbazol-9-ylphenyl)phenyl]-2-(2-isocyanocarbazol-9-yl)benzonitrile
CID 155604772
9-[2-[4-(3-carbazol-9-yl-2-cyanophenyl)-3-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155080288
2-carbazol-9-yl-4-[2-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]benzonitrile
CID 155604302
5-carbazol-9-yl-2-[4-(2-carbazol-9-ylphenyl)phenyl]benzonitrile
CID 155080617
2-carbazol-9-yl-3-isocyano-4-[4-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile
CID 155603662
2-(3-carbazol-9-yl-5-cyanophenyl)-5-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155604960

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbazol-9-yl-2-isocyanophenyl)-5-(2-carbazol-9-ylphenyl)benzonitrile?
The IUPAC name of 2-(3-carbazol-9-yl-2-isocyanophenyl)-5-(2-carbazol-9-ylphenyl)benzonitrile (CID 155603846) is 2-(3-carbazol-9-yl-2-isocyanophenyl)-5-(2-carbazol-9-ylphenyl)benzonitrile.
What is the SMILES notation for 2-(3-carbazol-9-yl-2-isocyanophenyl)-5-(2-carbazol-9-ylphenyl)benzonitrile?
The canonical SMILES for 2-(3-carbazol-9-yl-2-isocyanophenyl)-5-(2-carbazol-9-ylphenyl)benzonitrile is [C-]#[N+]c1c(-c2ccc(-c3ccccc3-n3c4ccccc4c4ccccc43)cc2C#N)cccc1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2-(3-carbazol-9-yl-2-isocyanophenyl)-5-(2-carbazol-9-ylphenyl)benzonitrile?
The InChIKey is PSNWAKZENKTZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c1-46-44-37(18-12-24-43(44)48-41-22-10-5-16-35(41)36-17-6-11-23-42(36)48)31-26-25-29(27-30(31)28-45)32-13-2-7-19-38(32)47-39-20-8-3-14-33(39)34-15-4-9-21-40(34)47/h2-27H.
What are the key properties of 2-(3-carbazol-9-yl-2-isocyanophenyl)-5-(2-carbazol-9-ylphenyl)benzonitrile?
2-(3-carbazol-9-yl-2-isocyanophenyl)-5-(2-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-(3-carbazol-9-yl-2-isocyanophenyl)-5-(2-carbazol-9-ylphenyl)benzonitrile is sourced from PubChem (CID 155603846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).