5-isocyano-2-[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile

C38H22N4O — CID 153462261

IUPAC5-isocyano-2-[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3c4oc5ccccc5c4ccc32)c(C#N)c1
InChIInChI=1S/C38H22N4O/c1-40-26-16-19-33(25(22-26)24-39)42-34-20-17-29(41(27-10-4-2-5-11-27)28-12-6-3-7-13-28)23-32(34)37-35(42)21-18-31-30-14-8-9-15-36(30)43-38(31)37/h2-23H
InChIKeyJTVUMTRZYAEASK-UHFFFAOYSA-N
MW550.62 g/mol
LogP10.58
Rot. Bonds4

About 5-isocyano-2-[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile

5-isocyano-2-[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile (PubChem CID 153462261) has the molecular formula C38H22N4O and a molecular weight of 550.62 g/mol. Its IUPAC name is 5-isocyano-2-[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile.

Molecular Properties

Compound Name5-isocyano-2-[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile
PubChem CID153462261
Molecular FormulaC38H22N4O
Molecular Weight550.62 g/mol
Exact Mass550.18
IUPAC Name5-isocyano-2-[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3c4oc5ccccc5c4ccc32)c(C#N)c1
InChIInChI=1S/C38H22N4O/c1-40-26-16-19-33(25(22-26)24-39)42-34-20-17-29(41(27-10-4-2-5-11-27)28-12-6-3-7-13-28)23-32(34)37-35(42)21-18-31-30-14-8-9-15-36(30)43-38(31)37/h2-23H
InChIKeyJTVUMTRZYAEASK-UHFFFAOYSA-N
XLogP10.58
TPSA49.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-dibenzofuran-3-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile
CID 153461833
2-(2-dibenzofuran-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile
CID 153461878
3-isocyano-2,6-bis[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile
CID 153462391
2,5-bis(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile;2,5-bis(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile;4-isocyano-2,5-bis[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile;4-isocyano-2,5-bis[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile
CID 158176115
2-(3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazol-12-yl)-5-[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,4-dicarbonitrile
CID 121329266
3-[2-(N-[3-[5-(2,4-dicyanophenyl)-2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-10-yl]phenyl]anilino)-[1]benzofuro[3,2-c]carbazol-5-yl]-4-[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,2-dicarbonitrile
CID 167175596
2-carbazol-9-yl-3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile
CID 153462342
4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanophenyl]benzonitrile
CID 140793963
2,3-bis(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile
CID 153462530
5-(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-carbazol-9-ylbenzene-1,2-dicarbonitrile;3-carbazol-9-yl-5-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile;3-carbazol-9-yl-5-[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,2-dicarbonitrile
CID 159499002
2-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanophenyl]benzonitrile
CID 140794058
2,3-bis([1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile;2,3-bis(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile;2,3-bis(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile;3-isocyano-2,5-bis[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile;5-isocyano-2,3-bis[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile
CID 159173295

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-2-[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile?
The IUPAC name of 5-isocyano-2-[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile (CID 153462261) is 5-isocyano-2-[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile.
What is the SMILES notation for 5-isocyano-2-[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile?
The canonical SMILES for 5-isocyano-2-[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile is [C-]#[N+]c1ccc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3c4oc5ccccc5c4ccc32)c(C#N)c1.
What is the InChIKey of 5-isocyano-2-[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile?
The InChIKey is JTVUMTRZYAEASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4O/c1-40-26-16-19-33(25(22-26)24-39)42-34-20-17-29(41(27-10-4-2-5-11-27)28-12-6-3-7-13-28)23-32(34)37-35(42)21-18-31-30-14-8-9-15-36(30)43-38(31)37/h2-23H.
What are the key properties of 5-isocyano-2-[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile?
5-isocyano-2-[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile has a molecular weight of 550.62 g/mol, XLogP of 10.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-2-[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile is sourced from PubChem (CID 153462261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).