3-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]-4-isocyanobenzonitrile

C52H34N4 — CID 140877355

IUPAC3-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1ccc(C#N)cc1-c1cc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc2c3ccccc3n(-c3c(C)cccc3C)c12
InChIInChI=1S/C52H34N4/c1-33-13-12-14-34(2)51(33)56-48-20-11-10-19-41(48)45-30-40(31-46(52(45)56)42-27-35(32-53)21-24-47(42)54-3)55-49-25-22-38(36-15-6-4-7-16-36)28-43(49)44-29-39(23-26-50(44)55)37-17-8-5-9-18-37/h4-31H,1-2H3
InChIKeyIAYXIALSSVDCGT-UHFFFAOYSA-N
MW714.87 g/mol
LogP13.92
Rot. Bonds5

About 3-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]-4-isocyanobenzonitrile

3-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]-4-isocyanobenzonitrile (PubChem CID 140877355) has the molecular formula C52H34N4 and a molecular weight of 714.87 g/mol. Its IUPAC name is 3-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]-4-isocyanobenzonitrile.

Molecular Properties

Compound Name3-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]-4-isocyanobenzonitrile
PubChem CID140877355
Molecular FormulaC52H34N4
Molecular Weight714.87 g/mol
Exact Mass714.28
IUPAC Name3-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1ccc(C#N)cc1-c1cc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc2c3ccccc3n(-c3c(C)cccc3C)c12
InChIInChI=1S/C52H34N4/c1-33-13-12-14-34(2)51(33)56-48-20-11-10-19-41(48)45-30-40(31-46(52(45)56)42-27-35(32-53)21-24-47(42)54-3)55-49-25-22-38(36-15-6-4-7-16-36)28-43(49)44-29-39(23-26-50(44)55)37-17-8-5-9-18-37/h4-31H,1-2H3
InChIKeyIAYXIALSSVDCGT-UHFFFAOYSA-N
XLogP13.92
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.87
LogP ≤ 513.92
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

4-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]-3-isocyanobenzonitrile
CID 140877351
5-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile
CID 134598305
3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-4-isocyanobenzonitrile
CID 140877338
5-[3-carbazol-9-yl-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile
CID 134598218
9-[2-[5-(3-carbazol-9-ylphenyl)-2-isocyanophenyl]-6-isocyanophenyl]carbazole-3-carbonitrile
CID 155604680
9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-4-cyano-6-isocyanophenyl]carbazole-3-carbonitrile
CID 155603768
9-[2-[2-(5-carbazol-9-yl-2-isocyanophenyl)phenyl]-4-cyanophenyl]carbazole-3-carbonitrile
CID 155603633
3-[3,5-diphenyl-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4-isocyanobenzonitrile
CID 140903189
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole-3-carbonitrile
CID 159170044
9-[9-[3-(4-isocyanophenyl)phenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 140760238
9-[3-[4-(2-carbazol-9-yl-6-cyano-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155604192
4-[4-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 129065173

Frequently Asked Questions

What is the IUPAC name of 3-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]-4-isocyanobenzonitrile?
The IUPAC name of 3-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]-4-isocyanobenzonitrile (CID 140877355) is 3-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]-4-isocyanobenzonitrile.
What is the SMILES notation for 3-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]-4-isocyanobenzonitrile?
The canonical SMILES for 3-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]-4-isocyanobenzonitrile is [C-]#[N+]c1ccc(C#N)cc1-c1cc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc2c3ccccc3n(-c3c(C)cccc3C)c12.
What is the InChIKey of 3-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]-4-isocyanobenzonitrile?
The InChIKey is IAYXIALSSVDCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4/c1-33-13-12-14-34(2)51(33)56-48-20-11-10-19-41(48)45-30-40(31-46(52(45)56)42-27-35(32-53)21-24-47(42)54-3)55-49-25-22-38(36-15-6-4-7-16-36)28-43(49)44-29-39(23-26-50(44)55)37-17-8-5-9-18-37/h4-31H,1-2H3.
What are the key properties of 3-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]-4-isocyanobenzonitrile?
3-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]-4-isocyanobenzonitrile has a molecular weight of 714.87 g/mol, XLogP of 13.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]-4-isocyanobenzonitrile is sourced from PubChem (CID 140877355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).