2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]-3-isocyanobenzonitrile

C46H38N4 — CID 157192825

IUPAC2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1cccc(C#N)c1-n1c2ccc(C(C)(C)C)cc2c2c(-c3ccc4c5cc(C(C)(C)C)ccc5n(-c5ccccc5)c4c3)cccc21
InChIInChI=1S/C46H38N4/c1-45(2,3)31-20-23-39-36(26-31)35-22-19-29(25-42(35)49(39)33-14-9-8-10-15-33)34-16-12-18-41-43(34)37-27-32(46(4,5)6)21-24-40(37)50(41)44-30(28-47)13-11-17-38(44)48-7/h8-27H,1-6H3
InChIKeyWQVBTKDCGVSMHM-UHFFFAOYSA-N
MW646.84 g/mol
LogP12.57
Rot. Bonds3

About 2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]-3-isocyanobenzonitrile

2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]-3-isocyanobenzonitrile (PubChem CID 157192825) has the molecular formula C46H38N4 and a molecular weight of 646.84 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]-3-isocyanobenzonitrile.

Molecular Properties

Compound Name2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]-3-isocyanobenzonitrile
PubChem CID157192825
Molecular FormulaC46H38N4
Molecular Weight646.84 g/mol
Exact Mass646.31
IUPAC Name2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1cccc(C#N)c1-n1c2ccc(C(C)(C)C)cc2c2c(-c3ccc4c5cc(C(C)(C)C)ccc5n(-c5ccccc5)c4c3)cccc21
InChIInChI=1S/C46H38N4/c1-45(2,3)31-20-23-39-36(26-31)35-22-19-29(25-42(35)49(39)33-14-9-8-10-15-33)34-16-12-18-41-43(34)37-27-32(46(4,5)6)21-24-40(37)50(41)44-30(28-47)13-11-17-38(44)48-7/h8-27H,1-6H3
InChIKeyWQVBTKDCGVSMHM-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

2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 122418240
3-tert-butyl-5-isocyano-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile
CID 159380122
2-[5-(2-cyano-6-isocyanophenyl)-9-(9-phenylcarbazol-3-yl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 155645644
2-isocyano-4-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]benzonitrile
CID 161165462
5-isocyano-3-methyl-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile
CID 159576934
2-[3-(6-carbazol-9-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]-5-isocyanobenzonitrile;3-[5-(6,9-diphenylcarbazol-3-yl)-3-phenylcarbazol-9-yl]benzene-1,2-dicarbonitrile;2-[3-(6,9-diphenylcarbazol-2-yl)-6-phenylcarbazol-9-yl]-3-isocyanobenzonitrile;2-[5-(6,9-diphenylcarbazol-3-yl)-3-phenylcarbazol-9-yl]-3-isocyanobenzonitrile;3-[5-(6,9-diphenylcarbazol-3-yl)-3-phenylcarbazol-9-yl]-5-isocyanobenzonitrile
CID 161101793
2-[3-[9-(2-cyano-6-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140720967
2-[3-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140827120
9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-6-isocyanophenyl]carbazole-3,5-dicarbonitrile
CID 155605019
9-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-6-isocyanophenyl]carbazole-4-carbonitrile
CID 155605095
2-(7,9-diphenylcarbazol-3-yl)-3-isocyanobenzonitrile
CID 155645732
2-(3-tert-butyl-6-phenylcarbazol-9-yl)-5-(6,9-diphenylcarbazol-2-yl)benzene-1,3-dicarbonitrile
CID 118927648

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]-3-isocyanobenzonitrile?
The IUPAC name of 2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]-3-isocyanobenzonitrile (CID 157192825) is 2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]-3-isocyanobenzonitrile.
What is the SMILES notation for 2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]-3-isocyanobenzonitrile?
The canonical SMILES for 2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]-3-isocyanobenzonitrile is [C-]#[N+]c1cccc(C#N)c1-n1c2ccc(C(C)(C)C)cc2c2c(-c3ccc4c5cc(C(C)(C)C)ccc5n(-c5ccccc5)c4c3)cccc21.
What is the InChIKey of 2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]-3-isocyanobenzonitrile?
The InChIKey is WQVBTKDCGVSMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N4/c1-45(2,3)31-20-23-39-36(26-31)35-22-19-29(25-42(35)49(39)33-14-9-8-10-15-33)34-16-12-18-41-43(34)37-27-32(46(4,5)6)21-24-40(37)50(41)44-30(28-47)13-11-17-38(44)48-7/h8-27H,1-6H3.
What are the key properties of 2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]-3-isocyanobenzonitrile?
2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]-3-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 2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]-3-isocyanobenzonitrile is sourced from PubChem (CID 157192825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).