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

C44H26N4 — CID 155603562

IUPAC3-carbazol-9-yl-5-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2cccc(-c3cc(C#N)cc(-n4c5ccccc5c5ccccc54)c3)c2)c(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C44H26N4/c1-46-33-21-22-35(44(27-33)48-42-19-8-4-15-38(42)39-16-5-9-20-43(39)48)31-12-10-11-30(25-31)32-23-29(28-45)24-34(26-32)47-40-17-6-2-13-36(40)37-14-3-7-18-41(37)47/h2-27H
InChIKeyWKKSXYRYYLVCRV-UHFFFAOYSA-N
MW610.72 g/mol
LogP11.64
Rot. Bonds4

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

3-carbazol-9-yl-5-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]benzonitrile (PubChem CID 155603562) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 3-carbazol-9-yl-5-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-carbazol-9-yl-5-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]benzonitrile
PubChem CID155603562
Molecular FormulaC44H26N4
Molecular Weight610.72 g/mol
Exact Mass610.22
IUPAC Name3-carbazol-9-yl-5-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2cccc(-c3cc(C#N)cc(-n4c5ccccc5c5ccccc54)c3)c2)c(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C44H26N4/c1-46-33-21-22-35(44(27-33)48-42-19-8-4-15-38(42)39-16-5-9-20-43(39)48)31-12-10-11-30(25-31)32-23-29(28-45)24-34(26-32)47-40-17-6-2-13-36(40)37-14-3-7-18-41(37)47/h2-27H
InChIKeyWKKSXYRYYLVCRV-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

3-carbazol-9-yl-5-[3-carbazol-9-yl-4-(4-isocyanophenyl)phenyl]benzonitrile
CID 140822589
3-carbazol-9-yl-5-[3-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile
CID 158377792
3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile
CID 140852986
9-[4-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155603738
9-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole
CID 155604945
3-carbazol-9-yl-5-[4-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile
CID 155604698
9-[5-isocyano-2-[3-[3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603946
9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile
CID 155604610
9-[3-[3-[4-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604708
2-(3-carbazol-9-yl-5-cyanophenyl)-5-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155604960
3-carbazol-9-yl-5-[3-[3-(3-cyanophenyl)phenyl]phenyl]benzonitrile
CID 126761593
9-[2-[3-[3-cyano-5-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604028

Frequently Asked Questions

What is the IUPAC name of 3-carbazol-9-yl-5-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]benzonitrile?
The IUPAC name of 3-carbazol-9-yl-5-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]benzonitrile (CID 155603562) is 3-carbazol-9-yl-5-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]benzonitrile.
What is the SMILES notation for 3-carbazol-9-yl-5-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]benzonitrile?
The canonical SMILES for 3-carbazol-9-yl-5-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]benzonitrile is [C-]#[N+]c1ccc(-c2cccc(-c3cc(C#N)cc(-n4c5ccccc5c5ccccc54)c3)c2)c(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 3-carbazol-9-yl-5-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]benzonitrile?
The InChIKey is WKKSXYRYYLVCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c1-46-33-21-22-35(44(27-33)48-42-19-8-4-15-38(42)39-16-5-9-20-43(39)48)31-12-10-11-30(25-31)32-23-29(28-45)24-34(26-32)47-40-17-6-2-13-36(40)37-14-3-7-18-41(37)47/h2-27H.
What are the key properties of 3-carbazol-9-yl-5-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]benzonitrile?
3-carbazol-9-yl-5-[3-(2-carbazol-9-yl-4-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 3-carbazol-9-yl-5-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]benzonitrile is sourced from PubChem (CID 155603562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).