3-tert-butyl-5-isocyano-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile

C42H30N4 — CID 159380122

IUPAC3-tert-butyl-5-isocyano-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile
SMILES[C-]#[N+]c1cc(C#N)c(-n2c3ccccc3c3c(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cccc32)c(C(C)(C)C)c1
InChIInChI=1S/C42H30N4/c1-42(2,3)35-25-29(44-4)23-28(26-43)41(35)46-37-19-11-9-16-34(37)40-31(17-12-20-38(40)46)27-21-22-33-32-15-8-10-18-36(32)45(39(33)24-27)30-13-6-5-7-14-30/h5-25H,1-3H3
InChIKeyITXTUUSQTIOPLS-UHFFFAOYSA-N
MW590.73 g/mol
LogP11.27
Rot. Bonds3

About 3-tert-butyl-5-isocyano-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile

3-tert-butyl-5-isocyano-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile (PubChem CID 159380122) has the molecular formula C42H30N4 and a molecular weight of 590.73 g/mol. Its IUPAC name is 3-tert-butyl-5-isocyano-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name3-tert-butyl-5-isocyano-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile
PubChem CID159380122
Molecular FormulaC42H30N4
Molecular Weight590.73 g/mol
Exact Mass590.25
IUPAC Name3-tert-butyl-5-isocyano-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile
SMILES[C-]#[N+]c1cc(C#N)c(-n2c3ccccc3c3c(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cccc32)c(C(C)(C)C)c1
InChIInChI=1S/C42H30N4/c1-42(2,3)35-25-29(44-4)23-28(26-43)41(35)46-37-19-11-9-16-34(37)40-31(17-12-20-38(40)46)27-21-22-33-32-15-8-10-18-36(32)45(39(33)24-27)30-13-6-5-7-14-30/h5-25H,1-3H3
InChIKeyITXTUUSQTIOPLS-UHFFFAOYSA-N
XLogP11.27
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 511.27
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

5-isocyano-3-methyl-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile
CID 159576934
2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 122418240
2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]-3-isocyanobenzonitrile
CID 157192825
2-isocyano-4-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]benzonitrile
CID 161165462
2-carbazol-9-yl-6-isocyano-3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile;3-carbazol-9-yl-5-isocyano-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile;bis(5-isocyano-3-methyl-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile);6-isocyano-2-phenyl-3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile
CID 159576933
2-[5-(6,9-diphenylcarbazol-3-yl)-3-phenylcarbazol-9-yl]-5-isocyanobenzonitrile
CID 158635071
2-(9-phenylcarbazol-3-yl)-4-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 122414489
2-[5-(2-cyano-6-isocyanophenyl)-9-(9-phenylcarbazol-3-yl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 155645644
2-[9-(4-isocyano-2-methylphenyl)carbazol-4-yl]-9-phenylcarbazole
CID 160811833
2-carbazol-9-yl-5-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 122414458
2-methyl-3-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 122414448
4-(9-phenylcarbazol-2-yl)-9-[2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]carbazole
CID 170386628

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-isocyano-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile?
The IUPAC name of 3-tert-butyl-5-isocyano-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile (CID 159380122) is 3-tert-butyl-5-isocyano-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 3-tert-butyl-5-isocyano-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 3-tert-butyl-5-isocyano-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile is [C-]#[N+]c1cc(C#N)c(-n2c3ccccc3c3c(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cccc32)c(C(C)(C)C)c1.
What is the InChIKey of 3-tert-butyl-5-isocyano-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile?
The InChIKey is ITXTUUSQTIOPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N4/c1-42(2,3)35-25-29(44-4)23-28(26-43)41(35)46-37-19-11-9-16-34(37)40-31(17-12-20-38(40)46)27-21-22-33-32-15-8-10-18-36(32)45(39(33)24-27)30-13-6-5-7-14-30/h5-25H,1-3H3.
What are the key properties of 3-tert-butyl-5-isocyano-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile?
3-tert-butyl-5-isocyano-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile has a molecular weight of 590.73 g/mol, XLogP of 11.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-isocyano-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 159380122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).