5-isocyano-2,4-bis[3-methyl-6-(4-methylphenyl)carbazol-9-yl]-3-phenylbenzonitrile

C54H38N4 — CID 170670810

IUPAC5-isocyano-2,4-bis[3-methyl-6-(4-methylphenyl)carbazol-9-yl]-3-phenylbenzonitrile
SMILES[C-]#[N+]c1cc(C#N)c(-n2c3ccc(C)cc3c3cc(-c4ccc(C)cc4)ccc32)c(-c2ccccc2)c1-n1c2ccc(C)cc2c2cc(-c3ccc(C)cc3)ccc21
InChIInChI=1S/C54H38N4/c1-33-11-17-37(18-12-33)40-21-25-50-45(29-40)43-27-35(3)15-23-48(43)57(50)53-42(32-55)31-47(56-5)54(52(53)39-9-7-6-8-10-39)58-49-24-16-36(4)28-44(49)46-30-41(22-26-51(46)58)38-19-13-34(2)14-20-38/h6-31H,1-4H3
InChIKeyTVPSJIAWTUAZFD-UHFFFAOYSA-N
MW742.93 g/mol
LogP14.54
Rot. Bonds5

About 5-isocyano-2,4-bis[3-methyl-6-(4-methylphenyl)carbazol-9-yl]-3-phenylbenzonitrile

5-isocyano-2,4-bis[3-methyl-6-(4-methylphenyl)carbazol-9-yl]-3-phenylbenzonitrile (PubChem CID 170670810) has the molecular formula C54H38N4 and a molecular weight of 742.93 g/mol. Its IUPAC name is 5-isocyano-2,4-bis[3-methyl-6-(4-methylphenyl)carbazol-9-yl]-3-phenylbenzonitrile.

Molecular Properties

Compound Name5-isocyano-2,4-bis[3-methyl-6-(4-methylphenyl)carbazol-9-yl]-3-phenylbenzonitrile
PubChem CID170670810
Molecular FormulaC54H38N4
Molecular Weight742.93 g/mol
Exact Mass742.31
IUPAC Name5-isocyano-2,4-bis[3-methyl-6-(4-methylphenyl)carbazol-9-yl]-3-phenylbenzonitrile
SMILES[C-]#[N+]c1cc(C#N)c(-n2c3ccc(C)cc3c3cc(-c4ccc(C)cc4)ccc32)c(-c2ccccc2)c1-n1c2ccc(C)cc2c2cc(-c3ccc(C)cc3)ccc21
InChIInChI=1S/C54H38N4/c1-33-11-17-37(18-12-33)40-21-25-50-45(29-40)43-27-35(3)15-23-48(43)57(50)53-42(32-55)31-47(56-5)54(52(53)39-9-7-6-8-10-39)58-49-24-16-36(4)28-44(49)46-30-41(22-26-51(46)58)38-19-13-34(2)14-20-38/h6-31H,1-4H3
InChIKeyTVPSJIAWTUAZFD-UHFFFAOYSA-N
XLogP14.54
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.93
LogP ≤ 514.54
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-isocyano-2,4-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 170670776
5-isocyano-2,4-bis(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-phenylbenzonitrile
CID 168824359
5-isocyano-3-phenyl-2,4-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile
CID 168824358
2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 154601716
4-[3-[3-(3,5-diphenylphenyl)phenyl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 140827081
2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,5-dimethylbenzonitrile
CID 140705080
2-[3-[9-(2-cyano-6-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140720967
9-[2,4-di(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-3-isocyano-6-(4-methylphenyl)phenyl]-3,6-diphenylcarbazole
CID 170670784
3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile
CID 137369312
2-(7,9-diphenylcarbazol-3-yl)-3-isocyanobenzonitrile
CID 155645732
2-[3-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140827120
4-[3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile
CID 166759116

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-2,4-bis[3-methyl-6-(4-methylphenyl)carbazol-9-yl]-3-phenylbenzonitrile?
The IUPAC name of 5-isocyano-2,4-bis[3-methyl-6-(4-methylphenyl)carbazol-9-yl]-3-phenylbenzonitrile (CID 170670810) is 5-isocyano-2,4-bis[3-methyl-6-(4-methylphenyl)carbazol-9-yl]-3-phenylbenzonitrile.
What is the SMILES notation for 5-isocyano-2,4-bis[3-methyl-6-(4-methylphenyl)carbazol-9-yl]-3-phenylbenzonitrile?
The canonical SMILES for 5-isocyano-2,4-bis[3-methyl-6-(4-methylphenyl)carbazol-9-yl]-3-phenylbenzonitrile is [C-]#[N+]c1cc(C#N)c(-n2c3ccc(C)cc3c3cc(-c4ccc(C)cc4)ccc32)c(-c2ccccc2)c1-n1c2ccc(C)cc2c2cc(-c3ccc(C)cc3)ccc21.
What is the InChIKey of 5-isocyano-2,4-bis[3-methyl-6-(4-methylphenyl)carbazol-9-yl]-3-phenylbenzonitrile?
The InChIKey is TVPSJIAWTUAZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38N4/c1-33-11-17-37(18-12-33)40-21-25-50-45(29-40)43-27-35(3)15-23-48(43)57(50)53-42(32-55)31-47(56-5)54(52(53)39-9-7-6-8-10-39)58-49-24-16-36(4)28-44(49)46-30-41(22-26-51(46)58)38-19-13-34(2)14-20-38/h6-31H,1-4H3.
What are the key properties of 5-isocyano-2,4-bis[3-methyl-6-(4-methylphenyl)carbazol-9-yl]-3-phenylbenzonitrile?
5-isocyano-2,4-bis[3-methyl-6-(4-methylphenyl)carbazol-9-yl]-3-phenylbenzonitrile has a molecular weight of 742.93 g/mol, XLogP of 14.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-2,4-bis[3-methyl-6-(4-methylphenyl)carbazol-9-yl]-3-phenylbenzonitrile is sourced from PubChem (CID 170670810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).