2-[7-[3-(2-isocyanophenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzonitrile

C42H24N6 — CID 58274137

IUPAC2-[7-[3-(2-isocyanophenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzonitrile
SMILES[C-]#[N+]c1ccccc1-c1nc2cc(-c3ccc4nc(-c5ccccc5)c(-c5ccccc5C#N)nc4c3)ccc2nc1-c1ccccc1
InChIInChI=1S/C42H24N6/c1-44-34-19-11-10-18-33(34)42-40(28-14-6-3-7-15-28)46-36-23-21-30(25-38(36)48-42)29-20-22-35-37(24-29)47-41(32-17-9-8-16-31(32)26-43)39(45-35)27-12-4-2-5-13-27/h2-25H
InChIKeyBJAYLUKRXKWLNY-UHFFFAOYSA-N
MW612.70 g/mol
LogP10.33
Rot. Bonds5

About 2-[7-[3-(2-isocyanophenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzonitrile

2-[7-[3-(2-isocyanophenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzonitrile (PubChem CID 58274137) has the molecular formula C42H24N6 and a molecular weight of 612.70 g/mol. Its IUPAC name is 2-[7-[3-(2-isocyanophenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[7-[3-(2-isocyanophenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzonitrile
PubChem CID58274137
Molecular FormulaC42H24N6
Molecular Weight612.70 g/mol
Exact Mass612.21
IUPAC Name2-[7-[3-(2-isocyanophenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzonitrile
SMILES[C-]#[N+]c1ccccc1-c1nc2cc(-c3ccc4nc(-c5ccccc5)c(-c5ccccc5C#N)nc4c3)ccc2nc1-c1ccccc1
InChIInChI=1S/C42H24N6/c1-44-34-19-11-10-18-33(34)42-40(28-14-6-3-7-15-28)46-36-23-21-30(25-38(36)48-42)29-20-22-35-37(24-29)47-41(32-17-9-8-16-31(32)26-43)39(45-35)27-12-4-2-5-13-27/h2-25H
InChIKeyBJAYLUKRXKWLNY-UHFFFAOYSA-N
XLogP10.33
TPSA79.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.70
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[7-[3-(2-isocyanophenyl)-2-phenylquinoxalin-6-yl]-3-[(2E)-penta-2,4-dien-2-yl]quinoxalin-2-yl]benzonitrile
CID 59806454
2-[6-[2,3-bis(2-cyanophenyl)quinoxalin-6-yl]-3-(2-cyanophenyl)quinoxalin-2-yl]benzonitrile
CID 70667457
2,6-bis[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 162119979
2,3-diphenyl-6-[2-phenyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline
CID 59800544
1-isocyano-2-(3-phenylphenyl)benzene
CID 91252150
2-[9-[2-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile
CID 155761279
2-[9-[2-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile
CID 155761229
3-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzonitrile;4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzonitrile;3-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile;4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile;2-[4-[5-(2-isocyanophenyl)naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 162237222
2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(2-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 158728702
4-[bis(4-cyano-3-phenylphenyl)-(4-isocyano-3-phenylphenyl)methyl]-2-phenylbenzonitrile
CID 58954366
2-[2-(3,6-diphenylcarbazol-9-yl)-5-[4-[4-(3,6-diphenylcarbazol-9-yl)-3-(2-isocyanophenyl)phenyl]-6-[2-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035699
2-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile;9-[2-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-isocyanophenyl)phenyl]-3,6-bis(4-methylphenyl)carbazole;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 157125901

Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-(2-isocyanophenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzonitrile?
The IUPAC name of 2-[7-[3-(2-isocyanophenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzonitrile (CID 58274137) is 2-[7-[3-(2-isocyanophenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzonitrile.
What is the SMILES notation for 2-[7-[3-(2-isocyanophenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzonitrile?
The canonical SMILES for 2-[7-[3-(2-isocyanophenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzonitrile is [C-]#[N+]c1ccccc1-c1nc2cc(-c3ccc4nc(-c5ccccc5)c(-c5ccccc5C#N)nc4c3)ccc2nc1-c1ccccc1.
What is the InChIKey of 2-[7-[3-(2-isocyanophenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzonitrile?
The InChIKey is BJAYLUKRXKWLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N6/c1-44-34-19-11-10-18-33(34)42-40(28-14-6-3-7-15-28)46-36-23-21-30(25-38(36)48-42)29-20-22-35-37(24-29)47-41(32-17-9-8-16-31(32)26-43)39(45-35)27-12-4-2-5-13-27/h2-25H.
What are the key properties of 2-[7-[3-(2-isocyanophenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzonitrile?
2-[7-[3-(2-isocyanophenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzonitrile has a molecular weight of 612.70 g/mol, XLogP of 10.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[3-(2-isocyanophenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzonitrile is sourced from PubChem (CID 58274137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).