2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-3-isocyanobenzonitrile

C48H42N4 — CID 140877357

IUPAC2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1cccc(C#N)c1-c1c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)ccc2c3ccccc3n(-c3c(C)cccc3C)c12
InChIInChI=1S/C48H42N4/c1-29-14-12-15-30(2)45(29)52-39-19-11-10-17-34(39)35-22-25-42(44(46(35)52)43-31(28-49)16-13-18-38(43)50-9)51-40-23-20-32(47(3,4)5)26-36(40)37-27-33(48(6,7)8)21-24-41(37)51/h10-27H,1-8H3
InChIKeyRMUPJAZJRMZPIB-UHFFFAOYSA-N
MW674.89 g/mol
LogP13.18
Rot. Bonds3

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

2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-3-isocyanobenzonitrile (PubChem CID 140877357) has the molecular formula C48H42N4 and a molecular weight of 674.89 g/mol. Its IUPAC name is 2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-3-isocyanobenzonitrile.

Molecular Properties

Compound Name2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-3-isocyanobenzonitrile
PubChem CID140877357
Molecular FormulaC48H42N4
Molecular Weight674.89 g/mol
Exact Mass674.34
IUPAC Name2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1cccc(C#N)c1-c1c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)ccc2c3ccccc3n(-c3c(C)cccc3C)c12
InChIInChI=1S/C48H42N4/c1-29-14-12-15-30(2)45(29)52-39-19-11-10-17-34(39)35-22-25-42(44(46(35)52)43-31(28-49)16-13-18-38(43)50-9)51-40-23-20-32(47(3,4)5)26-36(40)37-27-33(48(6,7)8)21-24-41(37)51/h10-27H,1-8H3
InChIKeyRMUPJAZJRMZPIB-UHFFFAOYSA-N
XLogP13.18
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.89
LogP ≤ 513.18
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

2-[5,7-bis(2,6-dimethylphenyl)indolo[2,3-b]carbazol-6-yl]-3-isocyanobenzonitrile
CID 140877347
2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,4-dicarbonitrile
CID 134604326
3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-2-isocyanobenzonitrile;4-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,2-dicarbonitrile;3-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-5-isocyanobenzonitrile
CID 159755123
1,3-bis(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile
CID 159858777
3-[9-(2,6-dimethylphenyl)-2-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,2-dicarbonitrile
CID 134598309
2,6-bis(2-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(2,7-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 159110725
3-tert-butyl-9-[2-[2-(3-tert-butylcarbazol-9-yl)-6-isocyanophenyl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazole
CID 160823223
2-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]-3-isocyanobenzonitrile
CID 140903204
4,5-bis(2-tert-butylcarbazol-9-yl)-2-(2,6-difluorophenyl)benzonitrile;9-[4-(2,6-difluorophenyl)-2-(2,7-dimethylcarbazol-9-yl)-5-isocyanophenyl]-2,7-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-2-(3,6-dimethylcarbazol-9-yl)-5-isocyanophenyl]-3,6-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-methylcarbazole
CID 160821104
2-(5,7-diphenylindolo[2,3-b]carbazol-6-yl)-3-isocyanobenzonitrile
CID 140877447
3,4-di(carbazol-9-yl)-2-[2,3-di(carbazol-9-yl)-6-isocyanophenyl]benzonitrile
CID 140793792
4-[2-[2-isocyano-6-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-3-methylbenzonitrile
CID 157400805

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-3-isocyanobenzonitrile?
The IUPAC name of 2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-3-isocyanobenzonitrile (CID 140877357) is 2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-3-isocyanobenzonitrile.
What is the SMILES notation for 2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-3-isocyanobenzonitrile?
The canonical SMILES for 2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-3-isocyanobenzonitrile is [C-]#[N+]c1cccc(C#N)c1-c1c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)ccc2c3ccccc3n(-c3c(C)cccc3C)c12.
What is the InChIKey of 2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-3-isocyanobenzonitrile?
The InChIKey is RMUPJAZJRMZPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N4/c1-29-14-12-15-30(2)45(29)52-39-19-11-10-17-34(39)35-22-25-42(44(46(35)52)43-31(28-49)16-13-18-38(43)50-9)51-40-23-20-32(47(3,4)5)26-36(40)37-27-33(48(6,7)8)21-24-41(37)51/h10-27H,1-8H3.
What are the key properties of 2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-3-isocyanobenzonitrile?
2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-3-isocyanobenzonitrile has a molecular weight of 674.89 g/mol, XLogP of 13.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-3-isocyanobenzonitrile is sourced from PubChem (CID 140877357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).