2-carbazol-9-yl-5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile

C44H26N4 — CID 155603603

IUPAC2-carbazol-9-yl-5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile
SMILES[C-]#[N+]c1cccc(-c2cccc(-c3ccc(-n4c5ccccc5c5ccccc54)c(C#N)c3)c2)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C44H26N4/c1-46-38-19-11-18-33(44(38)48-42-22-8-4-16-36(42)37-17-5-9-23-43(37)48)31-13-10-12-29(26-31)30-24-25-39(32(27-30)28-45)47-40-20-6-2-14-34(40)35-15-3-7-21-41(35)47/h2-27H
InChIKeyDTJCCZNDSLYMJH-UHFFFAOYSA-N
MW610.72 g/mol
LogP11.64
Rot. Bonds4

About 2-carbazol-9-yl-5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile

2-carbazol-9-yl-5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile (PubChem CID 155603603) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 2-carbazol-9-yl-5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-carbazol-9-yl-5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile
PubChem CID155603603
Molecular FormulaC44H26N4
Molecular Weight610.72 g/mol
Exact Mass610.22
IUPAC Name2-carbazol-9-yl-5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile
SMILES[C-]#[N+]c1cccc(-c2cccc(-c3ccc(-n4c5ccccc5c5ccccc54)c(C#N)c3)c2)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C44H26N4/c1-46-38-19-11-18-33(44(38)48-42-22-8-4-16-36(42)37-17-5-9-23-43(37)48)31-13-10-12-29(26-31)30-24-25-39(32(27-30)28-45)47-40-20-6-2-14-34(40)35-15-3-7-21-41(35)47/h2-27H
InChIKeyDTJCCZNDSLYMJH-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-[4-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 155603929
2-carbazol-9-yl-4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile
CID 155603483
5-[3-(2-carbazol-9-ylphenyl)phenyl]-2-(2-isocyanocarbazol-9-yl)benzonitrile
CID 155604772
2-(2-carbazol-9-yl-3-isocyanophenyl)-5-(4-carbazol-9-ylphenyl)benzonitrile
CID 155604937
2-carbazol-9-yl-3-[4-(4-carbazol-9-yl-3-cyanophenyl)phenyl]benzonitrile
CID 155080383
2-[3-[9-(2-cyano-6-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140720967
9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 155603959
9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155604444
5-carbazol-9-yl-2-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile
CID 155603787
9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-6-isocyanophenyl]carbazole-3,5-dicarbonitrile
CID 155605019
9-[4-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 155604257
2-carbazol-9-yl-4-[4-(2-carbazol-9-yl-3-isocyanophenyl)-3-pyridinyl]benzonitrile
CID 155604034

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile?
The IUPAC name of 2-carbazol-9-yl-5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile (CID 155603603) is 2-carbazol-9-yl-5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile.
What is the SMILES notation for 2-carbazol-9-yl-5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile?
The canonical SMILES for 2-carbazol-9-yl-5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile is [C-]#[N+]c1cccc(-c2cccc(-c3ccc(-n4c5ccccc5c5ccccc54)c(C#N)c3)c2)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2-carbazol-9-yl-5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile?
The InChIKey is DTJCCZNDSLYMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c1-46-38-19-11-18-33(44(38)48-42-22-8-4-16-36(42)37-17-5-9-23-43(37)48)31-13-10-12-29(26-31)30-24-25-39(32(27-30)28-45)47-40-20-6-2-14-34(40)35-15-3-7-21-41(35)47/h2-27H.
What are the key properties of 2-carbazol-9-yl-5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile?
2-carbazol-9-yl-5-[3-(2-carbazol-9-yl-3-isocyanophenyl)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-carbazol-9-yl-5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile is sourced from PubChem (CID 155603603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).