3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-4-isocyanobenzonitrile

C46H38N4 — CID 140877338

IUPAC3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1ccc(C#N)cc1-c1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc2c3ccccc3n(-c3ccccc3)c12
InChIInChI=1S/C46H38N4/c1-45(2,3)30-18-21-42-36(24-30)37-25-31(46(4,5)6)19-22-43(37)49(42)33-26-38-34-15-11-12-16-41(34)50(32-13-9-8-10-14-32)44(38)39(27-33)35-23-29(28-47)17-20-40(35)48-7/h8-27H,1-6H3
InChIKeyOEAYRCXKOYPIBH-UHFFFAOYSA-N
MW646.84 g/mol
LogP12.57
Rot. Bonds3

About 3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-4-isocyanobenzonitrile

3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-4-isocyanobenzonitrile (PubChem CID 140877338) has the molecular formula C46H38N4 and a molecular weight of 646.84 g/mol. Its IUPAC name is 3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-4-isocyanobenzonitrile.

Molecular Properties

Compound Name3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-4-isocyanobenzonitrile
PubChem CID140877338
Molecular FormulaC46H38N4
Molecular Weight646.84 g/mol
Exact Mass646.31
IUPAC Name3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1ccc(C#N)cc1-c1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc2c3ccccc3n(-c3ccccc3)c12
InChIInChI=1S/C46H38N4/c1-45(2,3)30-18-21-42-36(24-30)37-25-31(46(4,5)6)19-22-43(37)49(42)33-26-38-34-15-11-12-16-41(34)50(32-13-9-8-10-14-32)44(38)39(27-33)35-23-29(28-47)17-20-40(35)48-7/h8-27H,1-6H3
InChIKeyOEAYRCXKOYPIBH-UHFFFAOYSA-N
XLogP12.57
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.84
LogP ≤ 512.57
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-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]-4-isocyanobenzonitrile
CID 140877355
9-[2-[2-(5-carbazol-9-yl-2-isocyanophenyl)phenyl]-4-cyanophenyl]carbazole-3-carbonitrile
CID 155603633
1,2-bis(3,6-ditert-butylcarbazol-9-yl)-3-isocyano-9-phenylcarbazole
CID 155617153
4-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]-3-isocyanobenzonitrile
CID 140877351
3-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-4-isocyanobenzonitrile
CID 140903192
7-tert-butyl-9-phenylcarbazole-3-carbonitrile
CID 164818835
3-[3,5-diphenyl-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4-isocyanobenzonitrile
CID 140903189
8-[9-(3-isocyanophenyl)carbazol-1-yl]-9-phenylcarbazole-3-carbonitrile
CID 140759896
4-[1-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]benzonitrile
CID 145345165
6-carbazol-9-yl-9-phenylcarbazole-3-carbonitrile
CID 134597724
3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole
CID 59399314
3,6-ditert-butyl-9-[3-(3,4-diisocyanophenyl)-9-phenylcarbazol-2-yl]carbazole
CID 140877467

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-4-isocyanobenzonitrile?
The IUPAC name of 3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-4-isocyanobenzonitrile (CID 140877338) is 3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-4-isocyanobenzonitrile.
What is the SMILES notation for 3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-4-isocyanobenzonitrile?
The canonical SMILES for 3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-4-isocyanobenzonitrile is [C-]#[N+]c1ccc(C#N)cc1-c1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc2c3ccccc3n(-c3ccccc3)c12.
What is the InChIKey of 3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-4-isocyanobenzonitrile?
The InChIKey is OEAYRCXKOYPIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N4/c1-45(2,3)30-18-21-42-36(24-30)37-25-31(46(4,5)6)19-22-43(37)49(42)33-26-38-34-15-11-12-16-41(34)50(32-13-9-8-10-14-32)44(38)39(27-33)35-23-29(28-47)17-20-40(35)48-7/h8-27H,1-6H3.
What are the key properties of 3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-4-isocyanobenzonitrile?
3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-4-isocyanobenzonitrile has a molecular weight of 646.84 g/mol, XLogP of 12.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-4-isocyanobenzonitrile is sourced from PubChem (CID 140877338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).