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

C44H26N4 — CID 155603718

IUPAC9-[4-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-2-carbonitrile
SMILES[C-]#[N+]c1cccc(-c2ccc(-c3ccc(-n4c5ccccc5c5ccc(C#N)cc54)cc3)cc2)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C44H26N4/c1-46-39-13-8-12-34(44(39)48-41-15-6-3-9-35(41)36-10-4-7-16-42(36)48)32-20-18-30(19-21-32)31-22-24-33(25-23-31)47-40-14-5-2-11-37(40)38-26-17-29(28-45)27-43(38)47/h2-27H
InChIKeyZNWZQBQUZXVJSH-UHFFFAOYSA-N
MW610.72 g/mol
LogP11.64
Rot. Bonds4

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

9-[4-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-2-carbonitrile (PubChem CID 155603718) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 9-[4-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-2-carbonitrile.

Molecular Properties

Compound Name9-[4-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-2-carbonitrile
PubChem CID155603718
Molecular FormulaC44H26N4
Molecular Weight610.72 g/mol
Exact Mass610.22
IUPAC Name9-[4-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-2-carbonitrile
SMILES[C-]#[N+]c1cccc(-c2ccc(-c3ccc(-n4c5ccccc5c5ccc(C#N)cc54)cc3)cc2)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C44H26N4/c1-46-39-13-8-12-34(44(39)48-41-15-6-3-9-35(41)36-10-4-7-16-42(36)48)32-20-18-30(19-21-32)31-22-24-33(25-23-31)47-40-14-5-2-11-37(40)38-26-17-29(28-45)27-43(38)47/h2-27H
InChIKeyZNWZQBQUZXVJSH-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-[3-isocyano-2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604697
9-[3-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-6-isocyanocarbazole-2-carbonitrile
CID 155604806
9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile
CID 155603982
9-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-6-isocyanophenyl]carbazole-4-carbonitrile
CID 155605095
9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-6-isocyanophenyl]carbazole-3,5-dicarbonitrile
CID 155605019
5-carbazol-9-yl-2-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile
CID 155603787
9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,5-dicarbonitrile
CID 155604281
9-[4-[2-[3-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603582
2-(2-carbazol-9-yl-3-isocyanophenyl)-5-(4-carbazol-9-ylphenyl)benzonitrile
CID 155604937
9-[4-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 155603929
9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 155603959
9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155604444

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-2-carbonitrile?
The IUPAC name of 9-[4-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-2-carbonitrile (CID 155603718) is 9-[4-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-2-carbonitrile.
What is the SMILES notation for 9-[4-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-2-carbonitrile?
The canonical SMILES for 9-[4-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-2-carbonitrile is [C-]#[N+]c1cccc(-c2ccc(-c3ccc(-n4c5ccccc5c5ccc(C#N)cc54)cc3)cc2)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 9-[4-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-2-carbonitrile?
The InChIKey is ZNWZQBQUZXVJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c1-46-39-13-8-12-34(44(39)48-41-15-6-3-9-35(41)36-10-4-7-16-42(36)48)32-20-18-30(19-21-32)31-22-24-33(25-23-31)47-40-14-5-2-11-37(40)38-26-17-29(28-45)27-43(38)47/h2-27H.
What are the key properties of 9-[4-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-2-carbonitrile?
9-[4-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-2-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-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-2-carbonitrile is sourced from PubChem (CID 155603718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).