2-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]-3-isocyanobenzonitrile

C40H35N3 — CID 140903204

IUPAC2-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1cccc(C#N)c1-c1ccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc1-c1ccccc1
InChIInChI=1S/C40H35N3/c1-39(2,3)28-16-20-36-33(22-28)34-23-29(40(4,5)6)17-21-37(34)43(36)30-18-19-31(32(24-30)26-12-9-8-10-13-26)38-27(25-41)14-11-15-35(38)42-7/h8-24H,1-6H3
InChIKeyJIOZUZLULPBJQK-UHFFFAOYSA-N
MW557.74 g/mol
LogP11.14
Rot. Bonds3

About 2-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]-3-isocyanobenzonitrile

2-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]-3-isocyanobenzonitrile (PubChem CID 140903204) has the molecular formula C40H35N3 and a molecular weight of 557.74 g/mol. Its IUPAC name is 2-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]-3-isocyanobenzonitrile.

Molecular Properties

Compound Name2-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]-3-isocyanobenzonitrile
PubChem CID140903204
Molecular FormulaC40H35N3
Molecular Weight557.74 g/mol
Exact Mass557.28
IUPAC Name2-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1cccc(C#N)c1-c1ccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc1-c1ccccc1
InChIInChI=1S/C40H35N3/c1-39(2,3)28-16-20-36-33(22-28)34-23-29(40(4,5)6)17-21-37(34)43(36)30-18-19-31(32(24-30)26-12-9-8-10-13-26)38-27(25-41)14-11-15-35(38)42-7/h8-24H,1-6H3
InChIKeyJIOZUZLULPBJQK-UHFFFAOYSA-N
XLogP11.14
TPSA33.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]benzene-1,2-dicarbonitrile
CID 140903134
3-isocyano-2-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]benzonitrile
CID 155645685
2-[5-(2-cyano-6-isocyanophenyl)-9-(9-phenylcarbazol-3-yl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 155645644
2-(7,9-diphenylcarbazol-3-yl)-3-isocyanobenzonitrile
CID 155645732
2-[5-(2-cyano-6-isocyanophenyl)-6,9-diphenylcarbazol-2-yl]benzene-1,3-dicarbonitrile
CID 155645713
2-[4-[2-(2-cyanophenyl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 170664954
2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]-3-isocyanobenzonitrile
CID 157192825
5-(3-tert-butylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476705
2-[6-(2-cyano-6-isocyanophenyl)-9-dibenzofuran-2-ylcarbazol-3-yl]-3-isocyanobenzonitrile
CID 155645790
5-(3-tert-butylcarbazol-9-yl)-2-[4-[4-(3-tert-butylcarbazol-9-yl)-2-(4-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 174170525
5-(3-tert-butylcarbazol-9-yl)-2-[4-[2-(3-cyanophenyl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 174170476
2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-3-isocyanobenzonitrile
CID 140877357

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]-3-isocyanobenzonitrile?
The IUPAC name of 2-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]-3-isocyanobenzonitrile (CID 140903204) is 2-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]-3-isocyanobenzonitrile.
What is the SMILES notation for 2-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]-3-isocyanobenzonitrile?
The canonical SMILES for 2-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]-3-isocyanobenzonitrile is [C-]#[N+]c1cccc(C#N)c1-c1ccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc1-c1ccccc1.
What is the InChIKey of 2-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]-3-isocyanobenzonitrile?
The InChIKey is JIOZUZLULPBJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N3/c1-39(2,3)28-16-20-36-33(22-28)34-23-29(40(4,5)6)17-21-37(34)43(36)30-18-19-31(32(24-30)26-12-9-8-10-13-26)38-27(25-41)14-11-15-35(38)42-7/h8-24H,1-6H3.
What are the key properties of 2-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]-3-isocyanobenzonitrile?
2-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]-3-isocyanobenzonitrile has a molecular weight of 557.74 g/mol, XLogP of 11.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]-3-isocyanobenzonitrile is sourced from PubChem (CID 140903204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).