3-carbazol-9-yl-5-isocyano-2,4-bis(3-phenylcarbazol-9-yl)benzonitrile

C56H33N5 — CID 170670776

IUPAC3-carbazol-9-yl-5-isocyano-2,4-bis(3-phenylcarbazol-9-yl)benzonitrile
SMILES[C-]#[N+]c1cc(C#N)c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C56H33N5/c1-58-47-34-40(35-57)54(59-50-26-14-10-22-43(50)45-32-38(28-30-52(45)59)36-16-4-2-5-17-36)56(61-48-24-12-8-20-41(48)42-21-9-13-25-49(42)61)55(47)60-51-27-15-11-23-44(51)46-33-39(29-31-53(46)60)37-18-6-3-7-19-37/h2-34H
InChIKeyHFXOLVWMVGGOPH-UHFFFAOYSA-N
MW775.92 g/mol
LogP14.73
Rot. Bonds5

About 3-carbazol-9-yl-5-isocyano-2,4-bis(3-phenylcarbazol-9-yl)benzonitrile

3-carbazol-9-yl-5-isocyano-2,4-bis(3-phenylcarbazol-9-yl)benzonitrile (PubChem CID 170670776) has the molecular formula C56H33N5 and a molecular weight of 775.92 g/mol. Its IUPAC name is 3-carbazol-9-yl-5-isocyano-2,4-bis(3-phenylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name3-carbazol-9-yl-5-isocyano-2,4-bis(3-phenylcarbazol-9-yl)benzonitrile
PubChem CID170670776
Molecular FormulaC56H33N5
Molecular Weight775.92 g/mol
Exact Mass775.27
IUPAC Name3-carbazol-9-yl-5-isocyano-2,4-bis(3-phenylcarbazol-9-yl)benzonitrile
SMILES[C-]#[N+]c1cc(C#N)c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C56H33N5/c1-58-47-34-40(35-57)54(59-50-26-14-10-22-43(50)45-32-38(28-30-52(45)59)36-16-4-2-5-17-36)56(61-48-24-12-8-20-41(48)42-21-9-13-25-49(42)61)55(47)60-51-27-15-11-23-44(51)46-33-39(29-31-53(46)60)37-18-6-3-7-19-37/h2-34H
InChIKeyHFXOLVWMVGGOPH-UHFFFAOYSA-N
XLogP14.73
TPSA42.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.92
LogP ≤ 514.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-[3-[3-(3,5-diphenylphenyl)phenyl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 140827081
5-isocyano-2,4-bis[3-methyl-6-(4-methylphenyl)carbazol-9-yl]-3-phenylbenzonitrile
CID 170670810
2-[3-[9-(2-cyano-6-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140720967
4-[3-[9-(2-cyano-4,6-diisocyanophenyl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 140720965
2-[3-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140827120
5-isocyano-2-phenyl-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile
CID 170670790
1,2-bis(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazole-3-carbonitrile
CID 155131718
2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167015442
5-isocyano-3-phenyl-2,4-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile
CID 168824358
2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,5-dimethylbenzonitrile
CID 140705080
2-isocyano-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 123932337
2-[3-[N-[9-(2,6-diisocyanophenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140810317

Frequently Asked Questions

What is the IUPAC name of 3-carbazol-9-yl-5-isocyano-2,4-bis(3-phenylcarbazol-9-yl)benzonitrile?
The IUPAC name of 3-carbazol-9-yl-5-isocyano-2,4-bis(3-phenylcarbazol-9-yl)benzonitrile (CID 170670776) is 3-carbazol-9-yl-5-isocyano-2,4-bis(3-phenylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 3-carbazol-9-yl-5-isocyano-2,4-bis(3-phenylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 3-carbazol-9-yl-5-isocyano-2,4-bis(3-phenylcarbazol-9-yl)benzonitrile is [C-]#[N+]c1cc(C#N)c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2cc(-c3ccccc3)ccc21.
What is the InChIKey of 3-carbazol-9-yl-5-isocyano-2,4-bis(3-phenylcarbazol-9-yl)benzonitrile?
The InChIKey is HFXOLVWMVGGOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33N5/c1-58-47-34-40(35-57)54(59-50-26-14-10-22-43(50)45-32-38(28-30-52(45)59)36-16-4-2-5-17-36)56(61-48-24-12-8-20-41(48)42-21-9-13-25-49(42)61)55(47)60-51-27-15-11-23-44(51)46-33-39(29-31-53(46)60)37-18-6-3-7-19-37/h2-34H.
What are the key properties of 3-carbazol-9-yl-5-isocyano-2,4-bis(3-phenylcarbazol-9-yl)benzonitrile?
3-carbazol-9-yl-5-isocyano-2,4-bis(3-phenylcarbazol-9-yl)benzonitrile has a molecular weight of 775.92 g/mol, XLogP of 14.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbazol-9-yl-5-isocyano-2,4-bis(3-phenylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 170670776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).