4-indol-1-yl-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile

C29H16N4 — CID 155636339

IUPAC4-indol-1-yl-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-c2ccccc2)c(C#N)c1-n1ccc2ccccc21
InChIInChI=1S/C29H16N4/c1-32-28-27(22-13-6-3-7-14-22)23(18-30)26(21-11-4-2-5-12-21)24(19-31)29(28)33-17-16-20-10-8-9-15-25(20)33/h2-17H
InChIKeyHFPJKCMIVSQLHL-UHFFFAOYSA-N
MW420.48 g/mol
LogP7.26
Rot. Bonds3

About 4-indol-1-yl-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile

4-indol-1-yl-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile (PubChem CID 155636339) has the molecular formula C29H16N4 and a molecular weight of 420.48 g/mol. Its IUPAC name is 4-indol-1-yl-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-indol-1-yl-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile
PubChem CID155636339
Molecular FormulaC29H16N4
Molecular Weight420.48 g/mol
Exact Mass420.14
IUPAC Name4-indol-1-yl-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-c2ccccc2)c(C#N)c1-n1ccc2ccccc21
InChIInChI=1S/C29H16N4/c1-32-28-27(22-13-6-3-7-14-22)23(18-30)26(21-11-4-2-5-12-21)24(19-31)29(28)33-17-16-20-10-8-9-15-25(20)33/h2-17H
InChIKeyHFPJKCMIVSQLHL-UHFFFAOYSA-N
XLogP7.26
TPSA56.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 57.26
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

2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile;2,4,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile;2,3,4-tri(carbazol-9-yl)-5-isocyano-6-phenylbenzonitrile
CID 164971729
2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile
CID 164835709
4,5-di(carbazol-9-yl)-2-isocyano-3,6-diphenylbenzonitrile
CID 170652188
2-[4-(6,7-dihydroindol-1-yl)phenyl]-4,6-bis(4-indol-1-ylphenyl)benzene-1,3,5-tricarbonitrile
CID 130352833
4-(3,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-19-yl)-2-(8,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-5-isocyano-3,6-diphenylbenzonitrile
CID 176850574
2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-phenylcarbazol-3-yl)benzonitrile
CID 165007791
4-(7,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-5-isocyano-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-3,6-diphenylbenzonitrile
CID 176850334
2-fluoro-3-isocyano-4,5,6-triphenylbenzonitrile
CID 140701425
2-amino-4-fluoro-5-isocyano-3,6-diphenylbenzonitrile
CID 172519636
5-isocyano-2,3,4-triphenyl-6-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile
CID 140705035
2,5-bis(7-carbazol-9-ylphenanthren-2-yl)-4-isocyano-3,6-diphenylbenzonitrile
CID 154596862
4-carbazol-9-yl-2-(7,23-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile
CID 172519102

Frequently Asked Questions

What is the IUPAC name of 4-indol-1-yl-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile?
The IUPAC name of 4-indol-1-yl-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile (CID 155636339) is 4-indol-1-yl-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-indol-1-yl-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-indol-1-yl-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile is [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-c2ccccc2)c(C#N)c1-n1ccc2ccccc21.
What is the InChIKey of 4-indol-1-yl-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile?
The InChIKey is HFPJKCMIVSQLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N4/c1-32-28-27(22-13-6-3-7-14-22)23(18-30)26(21-11-4-2-5-12-21)24(19-31)29(28)33-17-16-20-10-8-9-15-25(20)33/h2-17H.
What are the key properties of 4-indol-1-yl-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile?
4-indol-1-yl-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile has a molecular weight of 420.48 g/mol, XLogP of 7.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-indol-1-yl-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 155636339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).