9-[4-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile

C44H26N4 — CID 155603738

IUPAC9-[4-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2cccc(-c3ccc(-n4c5ccccc5c5cc(C#N)ccc54)cc3)c2)c(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C44H26N4/c1-46-33-20-23-35(44(27-33)48-41-15-6-2-11-36(41)37-12-3-7-16-42(37)48)32-10-8-9-31(26-32)30-18-21-34(22-19-30)47-40-14-5-4-13-38(40)39-25-29(28-45)17-24-43(39)47/h2-27H
InChIKeyXNUHPIZSWQSSCJ-UHFFFAOYSA-N
MW610.72 g/mol
LogP11.64
Rot. Bonds4

About 9-[4-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile

9-[4-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 155603738) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 9-[4-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[4-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
PubChem CID155603738
Molecular FormulaC44H26N4
Molecular Weight610.72 g/mol
Exact Mass610.22
IUPAC Name9-[4-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2cccc(-c3ccc(-n4c5ccccc5c5cc(C#N)ccc54)cc3)c2)c(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C44H26N4/c1-46-33-20-23-35(44(27-33)48-41-15-6-2-11-36(41)37-12-3-7-16-42(37)48)32-10-8-9-31(26-32)30-18-21-34(22-19-30)47-40-14-5-4-13-38(40)39-25-29(28-45)17-24-43(39)47/h2-27H
InChIKeyXNUHPIZSWQSSCJ-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-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-8-(methylamino)carbazole-3-carbonitrile
CID 155604967
9-[4-[3-(2-carbazol-9-yl-5-cyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile
CID 155603716
9-[4-[4-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155604099
9-[5-cyano-2-[3-[4-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155079936
3-carbazol-9-yl-4-[3-(4-carbazol-9-ylphenyl)phenyl]benzonitrile
CID 155081292
9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile
CID 155604610
9-[5-isocyano-2-[3-[3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603946
9-[5-isocyano-2-[4-[3-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603678
9-[3-[3-[4-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604708
3-carbazol-9-yl-5-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]benzonitrile
CID 155603562
9-[9-[3-(4-isocyanophenyl)phenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 140760238
9-[3-[4-[2-(4-cyanocarbazol-9-yl)-4-isocyanophenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603548

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[4-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile (CID 155603738) is 9-[4-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[4-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[4-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1ccc(-c2cccc(-c3ccc(-n4c5ccccc5c5cc(C#N)ccc54)cc3)c2)c(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 9-[4-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile?
The InChIKey is XNUHPIZSWQSSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c1-46-33-20-23-35(44(27-33)48-41-15-6-2-11-36(41)37-12-3-7-16-42(37)48)32-10-8-9-31(26-32)30-18-21-34(22-19-30)47-40-14-5-4-13-38(40)39-25-29(28-45)17-24-43(39)47/h2-27H.
What are the key properties of 9-[4-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile?
9-[4-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile 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 9-[4-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 155603738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).