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

C44H26N4 — CID 155604698

IUPAC3-carbazol-9-yl-5-[4-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc2c3ccccc3n(-c3ccccc3-c3ccc(-c4cc(C#N)cc(-n5c6ccccc6c6ccccc65)c4)cc3)c2c1
InChIInChI=1S/C44H26N4/c1-46-33-22-23-39-38-13-5-9-17-43(38)48(44(39)27-33)40-14-6-2-10-35(40)31-20-18-30(19-21-31)32-24-29(28-45)25-34(26-32)47-41-15-7-3-11-36(41)37-12-4-8-16-42(37)47/h2-27H
InChIKeyQXAUPPJACVGGRY-UHFFFAOYSA-N
MW610.72 g/mol
LogP11.64
Rot. Bonds4

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

3-carbazol-9-yl-5-[4-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile (PubChem CID 155604698) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 3-carbazol-9-yl-5-[4-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-carbazol-9-yl-5-[4-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile
PubChem CID155604698
Molecular FormulaC44H26N4
Molecular Weight610.72 g/mol
Exact Mass610.22
IUPAC Name3-carbazol-9-yl-5-[4-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc2c3ccccc3n(-c3ccccc3-c3ccc(-c4cc(C#N)cc(-n5c6ccccc6c6ccccc65)c4)cc3)c2c1
InChIInChI=1S/C44H26N4/c1-46-33-22-23-39-38-13-5-9-17-43(38)48(44(39)27-33)40-14-6-2-10-35(40)31-20-18-30(19-21-31)32-24-29(28-45)25-34(26-32)47-41-15-7-3-11-36(41)37-12-4-8-16-42(37)47/h2-27H
InChIKeyQXAUPPJACVGGRY-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
9-[3-[4-(2-carbazol-9-ylphenyl)phenyl]-5-cyanophenyl]carbazole-2-carbonitrile
CID 155080823
2-(3-carbazol-9-yl-5-cyanophenyl)-5-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155604960
4-[2-(2-carbazol-9-ylphenyl)-6-isocyanocarbazol-9-yl]benzonitrile
CID 140760365
3-carbazol-9-yl-5-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]benzonitrile
CID 155603562
9-[4-[2-cyano-3-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603746
2-(3-carbazol-9-ylcarbazol-9-yl)-4-[3-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;3-(3-carbazol-9-ylcarbazol-9-yl)-5-[3-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;2-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-(2-isocyanocarbazol-9-yl)benzonitrile;3-carbazol-9-yl-9-[2-isocyano-3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole
CID 159299446
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-[2-[4-(3-carbazol-9-yl-2-isocyanophenyl)phenyl]phenyl]-2-isocyanocarbazole
CID 155603872
9-[3-[2-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile
CID 155603912
5-[3-(2-carbazol-9-ylphenyl)phenyl]-2-(2-isocyanocarbazol-9-yl)benzonitrile
CID 155604772

Frequently Asked Questions

What is the IUPAC name of 3-carbazol-9-yl-5-[4-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile?
The IUPAC name of 3-carbazol-9-yl-5-[4-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile (CID 155604698) is 3-carbazol-9-yl-5-[4-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 3-carbazol-9-yl-5-[4-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 3-carbazol-9-yl-5-[4-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile is [C-]#[N+]c1ccc2c3ccccc3n(-c3ccccc3-c3ccc(-c4cc(C#N)cc(-n5c6ccccc6c6ccccc65)c4)cc3)c2c1.
What is the InChIKey of 3-carbazol-9-yl-5-[4-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile?
The InChIKey is QXAUPPJACVGGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c1-46-33-22-23-39-38-13-5-9-17-43(38)48(44(39)27-33)40-14-6-2-10-35(40)31-20-18-30(19-21-31)32-24-29(28-45)25-34(26-32)47-41-15-7-3-11-36(41)37-12-4-8-16-42(37)47/h2-27H.
What are the key properties of 3-carbazol-9-yl-5-[4-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile?
3-carbazol-9-yl-5-[4-[2-(2-isocyanocarbazol-9-yl)phenyl]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-[4-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 155604698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).