5-(4-carbazol-9-ylphenyl)-2-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile

C44H26N4 — CID 155604262

IUPAC5-(4-carbazol-9-ylphenyl)-2-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccccc1-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1C#N
InChIInChI=1S/C44H26N4/c1-46-32-21-25-44-39(27-32)38-13-5-9-17-43(38)48(44)42-16-8-2-10-35(42)34-24-20-30(26-31(34)28-45)29-18-22-33(23-19-29)47-40-14-6-3-11-36(40)37-12-4-7-15-41(37)47/h2-27H
InChIKeyWWPIEYCKQJGRER-UHFFFAOYSA-N
MW610.72 g/mol
LogP11.64
Rot. Bonds4

About 5-(4-carbazol-9-ylphenyl)-2-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile

5-(4-carbazol-9-ylphenyl)-2-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile (PubChem CID 155604262) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 5-(4-carbazol-9-ylphenyl)-2-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name5-(4-carbazol-9-ylphenyl)-2-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
PubChem CID155604262
Molecular FormulaC44H26N4
Molecular Weight610.72 g/mol
Exact Mass610.22
IUPAC Name5-(4-carbazol-9-ylphenyl)-2-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccccc1-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1C#N
InChIInChI=1S/C44H26N4/c1-46-32-21-25-44-39(27-32)38-13-5-9-17-43(38)48(44)42-16-8-2-10-35(42)34-24-20-30(26-31(34)28-45)29-18-22-33(23-19-29)47-40-14-6-3-11-36(40)37-12-4-7-15-41(37)47/h2-27H
InChIKeyWWPIEYCKQJGRER-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-(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
9-[4-[4-(2-carbazol-9-ylphenyl)-3-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155081374
9-[4-[4-(2-carbazol-9-ylphenyl)-3-cyanophenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 155080883
2-(3-carbazol-9-yl-5-cyanophenyl)-5-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155604960
9-[2-[4-(4-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]carbazole-4-carbonitrile;9-[4-[4-(2-carbazol-9-ylphenyl)-3-cyanophenyl]phenyl]carbazole-2-carbonitrile;2-(2-carbazol-9-ylphenyl)-5-[4-(1-isocyanocarbazol-9-yl)phenyl]benzonitrile;5-(4-carbazol-9-ylphenyl)-2-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 158431432
2-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-5-(3-isocyanocarbazol-9-yl)benzonitrile;3-carbazol-9-yl-9-[2-[3-isocyano-4-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole;3-carbazol-9-yl-9-[3-isocyano-2-[4-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole
CID 158231899
4-[2-(2-carbazol-9-ylphenyl)-6-isocyanocarbazol-9-yl]benzonitrile
CID 140760365
3-(2-carbazol-9-ylphenyl)-5-(4-carbazol-9-ylphenyl)-2-isocyanobenzonitrile
CID 155604027
2-carbazol-9-yl-4-[2-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]benzonitrile
CID 155604302
9-[2-[4-(4-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]carbazole-1-carbonitrile
CID 155081310
2-carbazol-9-yl-3-isocyano-4-[4-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile
CID 155603662

Frequently Asked Questions

What is the IUPAC name of 5-(4-carbazol-9-ylphenyl)-2-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile?
The IUPAC name of 5-(4-carbazol-9-ylphenyl)-2-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile (CID 155604262) is 5-(4-carbazol-9-ylphenyl)-2-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile.
What is the SMILES notation for 5-(4-carbazol-9-ylphenyl)-2-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile?
The canonical SMILES for 5-(4-carbazol-9-ylphenyl)-2-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccccc1-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1C#N.
What is the InChIKey of 5-(4-carbazol-9-ylphenyl)-2-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile?
The InChIKey is WWPIEYCKQJGRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c1-46-32-21-25-44-39(27-32)38-13-5-9-17-43(38)48(44)42-16-8-2-10-35(42)34-24-20-30(26-31(34)28-45)29-18-22-33(23-19-29)47-40-14-6-3-11-36(40)37-12-4-7-15-41(37)47/h2-27H.
What are the key properties of 5-(4-carbazol-9-ylphenyl)-2-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile?
5-(4-carbazol-9-ylphenyl)-2-[2-(3-isocyanocarbazol-9-yl)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 5-(4-carbazol-9-ylphenyl)-2-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 155604262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).