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

C44H26N4 — CID 155604772

IUPAC5-[3-(2-carbazol-9-ylphenyl)phenyl]-2-(2-isocyanocarbazol-9-yl)benzonitrile
SMILES[C-]#[N+]c1ccc2c3ccccc3n(-c3ccc(-c4cccc(-c5ccccc5-n5c6ccccc6c6ccccc65)c4)cc3C#N)c2c1
InChIInChI=1S/C44H26N4/c1-46-33-22-23-38-37-16-5-7-18-41(37)47(44(38)27-33)39-24-21-30(26-32(39)28-45)29-11-10-12-31(25-29)34-13-2-6-17-40(34)48-42-19-8-3-14-35(42)36-15-4-9-20-43(36)48/h2-27H
InChIKeyBWBQGXCGIFGSFH-UHFFFAOYSA-N
MW610.72 g/mol
LogP11.64
Rot. Bonds4

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

5-[3-(2-carbazol-9-ylphenyl)phenyl]-2-(2-isocyanocarbazol-9-yl)benzonitrile (PubChem CID 155604772) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 5-[3-(2-carbazol-9-ylphenyl)phenyl]-2-(2-isocyanocarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name5-[3-(2-carbazol-9-ylphenyl)phenyl]-2-(2-isocyanocarbazol-9-yl)benzonitrile
PubChem CID155604772
Molecular FormulaC44H26N4
Molecular Weight610.72 g/mol
Exact Mass610.22
IUPAC Name5-[3-(2-carbazol-9-ylphenyl)phenyl]-2-(2-isocyanocarbazol-9-yl)benzonitrile
SMILES[C-]#[N+]c1ccc2c3ccccc3n(-c3ccc(-c4cccc(-c5ccccc5-n5c6ccccc6c6ccccc65)c4)cc3C#N)c2c1
InChIInChI=1S/C44H26N4/c1-46-33-22-23-38-37-16-5-7-18-41(37)47(44(38)27-33)39-24-21-30(26-32(39)28-45)29-11-10-12-31(25-29)34-13-2-6-17-40(34)48-42-19-8-3-14-35(42)36-15-4-9-20-43(36)48/h2-27H
InChIKeyBWBQGXCGIFGSFH-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-[3-(2-carbazol-9-ylphenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 155080575
9-[4-[3-(2-carbazol-9-yl-5-cyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile
CID 155603716
2-carbazol-9-yl-5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile
CID 155603603
3-[2-(4-carbazol-9-yl-3-cyanophenyl)phenyl]-4-(3-isocyanocarbazol-9-yl)benzonitrile
CID 155604954
2-carbazol-9-yl-4-[2-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]benzonitrile
CID 155604302
5-(4-carbazol-9-ylphenyl)-2-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155604262
9-[2-[4-(3-carbazol-9-yl-2-isocyanophenyl)phenyl]phenyl]-2-isocyanocarbazole
CID 155603872
2-(2-carbazol-9-ylcarbazol-9-yl)-5-[2-(2-isocyanocarbazol-9-yl)phenyl]benzonitrile;9-[2-[4-(2-carbazol-9-ylcarbazol-9-yl)phenyl]-5-isocyanophenyl]carbazole-4-carbonitrile;9-[2-[4-(2-carbazol-9-ylcarbazol-9-yl)phenyl]-6-isocyanophenyl]carbazole-4-carbonitrile
CID 159281399
2-[5-(6,9-diphenylcarbazol-3-yl)-3-phenylcarbazol-9-yl]-5-isocyanobenzonitrile
CID 158635071
2-(3-carbazol-9-yl-2-isocyanophenyl)-5-(2-carbazol-9-ylphenyl)benzonitrile
CID 155603846
4-[2-(2-carbazol-9-ylphenyl)-6-isocyanocarbazol-9-yl]benzonitrile
CID 140760365
3-carbazol-9-yl-5-[4-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile
CID 155604698

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-carbazol-9-ylphenyl)phenyl]-2-(2-isocyanocarbazol-9-yl)benzonitrile?
The IUPAC name of 5-[3-(2-carbazol-9-ylphenyl)phenyl]-2-(2-isocyanocarbazol-9-yl)benzonitrile (CID 155604772) is 5-[3-(2-carbazol-9-ylphenyl)phenyl]-2-(2-isocyanocarbazol-9-yl)benzonitrile.
What is the SMILES notation for 5-[3-(2-carbazol-9-ylphenyl)phenyl]-2-(2-isocyanocarbazol-9-yl)benzonitrile?
The canonical SMILES for 5-[3-(2-carbazol-9-ylphenyl)phenyl]-2-(2-isocyanocarbazol-9-yl)benzonitrile is [C-]#[N+]c1ccc2c3ccccc3n(-c3ccc(-c4cccc(-c5ccccc5-n5c6ccccc6c6ccccc65)c4)cc3C#N)c2c1.
What is the InChIKey of 5-[3-(2-carbazol-9-ylphenyl)phenyl]-2-(2-isocyanocarbazol-9-yl)benzonitrile?
The InChIKey is BWBQGXCGIFGSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c1-46-33-22-23-38-37-16-5-7-18-41(37)47(44(38)27-33)39-24-21-30(26-32(39)28-45)29-11-10-12-31(25-29)34-13-2-6-17-40(34)48-42-19-8-3-14-35(42)36-15-4-9-20-43(36)48/h2-27H.
What are the key properties of 5-[3-(2-carbazol-9-ylphenyl)phenyl]-2-(2-isocyanocarbazol-9-yl)benzonitrile?
5-[3-(2-carbazol-9-ylphenyl)phenyl]-2-(2-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 5-[3-(2-carbazol-9-ylphenyl)phenyl]-2-(2-isocyanocarbazol-9-yl)benzonitrile is sourced from PubChem (CID 155604772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).