3-(3-nitrophenyl)-6-[3-(3-nitrophenyl)-2-phenylquinoxalin-6-yl]-2-phenylquinoxaline

C40H24N6O4 — CID 59800540

IUPAC3-(3-nitrophenyl)-6-[3-(3-nitrophenyl)-2-phenylquinoxalin-6-yl]-2-phenylquinoxaline
SMILESO=[N+]([O-])c1cccc(-c2nc3cc(-c4ccc5nc(-c6ccccc6)c(-c6cccc([N+](=O)[O-])c6)nc5c4)ccc3nc2-c2ccccc2)c1
InChIInChI=1S/C40H24N6O4/c47-45(48)31-15-7-13-29(21-31)39-37(25-9-3-1-4-10-25)41-33-19-17-27(23-35(33)43-39)28-18-20-34-36(24-28)44-40(30-14-8-16-32(22-30)46(49)50)38(42-34)26-11-5-2-6-12-26/h1-24H
InChIKeyKUMUMYSIRDEZIR-UHFFFAOYSA-N
MW652.67 g/mol
LogP9.72
Rot. Bonds7

About 3-(3-nitrophenyl)-6-[3-(3-nitrophenyl)-2-phenylquinoxalin-6-yl]-2-phenylquinoxaline

3-(3-nitrophenyl)-6-[3-(3-nitrophenyl)-2-phenylquinoxalin-6-yl]-2-phenylquinoxaline (PubChem CID 59800540) has the molecular formula C40H24N6O4 and a molecular weight of 652.67 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-6-[3-(3-nitrophenyl)-2-phenylquinoxalin-6-yl]-2-phenylquinoxaline.

Molecular Properties

Compound Name3-(3-nitrophenyl)-6-[3-(3-nitrophenyl)-2-phenylquinoxalin-6-yl]-2-phenylquinoxaline
PubChem CID59800540
Molecular FormulaC40H24N6O4
Molecular Weight652.67 g/mol
Exact Mass652.19
IUPAC Name3-(3-nitrophenyl)-6-[3-(3-nitrophenyl)-2-phenylquinoxalin-6-yl]-2-phenylquinoxaline
SMILESO=[N+]([O-])c1cccc(-c2nc3cc(-c4ccc5nc(-c6ccccc6)c(-c6cccc([N+](=O)[O-])c6)nc5c4)ccc3nc2-c2ccccc2)c1
InChIInChI=1S/C40H24N6O4/c47-45(48)31-15-7-13-29(21-31)39-37(25-9-3-1-4-10-25)41-33-19-17-27(23-35(33)43-39)28-18-20-34-36(24-28)44-40(30-14-8-16-32(22-30)46(49)50)38(42-34)26-11-5-2-6-12-26/h1-24H
InChIKeyKUMUMYSIRDEZIR-UHFFFAOYSA-N
XLogP9.72
TPSA137.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.67
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,3-bis(3-nitrophenyl)quinoxaline
CID 71350595
2,3-bis(4-methylphenyl)-6-nitroquinoxaline
CID 2970023
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
6-(2,3-diphenylquinoxalin-6-yl)-3-(3-nitrosophenyl)-2-phenylquinoxaline
CID 88990589
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
3-(3-nitrophenyl)-1H-quinoxalin-2-one
CID 129286598
2-phenyl-3-(3-phenylphenyl)quinoxaline
CID 175058958
7-nitro-3-phenyl-1H-quinoxalin-2-one
CID 10754287
2-methyl-6-nitro-4-phenylquinazoline
CID 4662097
formic acid;1-nitro-3-phenylbenzene
CID 158057338
3-(2-methoxy-5-nitrophenyl)-2-phenylbenzo[g]quinoxaline
CID 23988493
6-nitro-3-phenyl-1,2,4-benzotriazine
CID 71332130

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-6-[3-(3-nitrophenyl)-2-phenylquinoxalin-6-yl]-2-phenylquinoxaline?
The IUPAC name of 3-(3-nitrophenyl)-6-[3-(3-nitrophenyl)-2-phenylquinoxalin-6-yl]-2-phenylquinoxaline (CID 59800540) is 3-(3-nitrophenyl)-6-[3-(3-nitrophenyl)-2-phenylquinoxalin-6-yl]-2-phenylquinoxaline.
What is the SMILES notation for 3-(3-nitrophenyl)-6-[3-(3-nitrophenyl)-2-phenylquinoxalin-6-yl]-2-phenylquinoxaline?
The canonical SMILES for 3-(3-nitrophenyl)-6-[3-(3-nitrophenyl)-2-phenylquinoxalin-6-yl]-2-phenylquinoxaline is O=[N+]([O-])c1cccc(-c2nc3cc(-c4ccc5nc(-c6ccccc6)c(-c6cccc([N+](=O)[O-])c6)nc5c4)ccc3nc2-c2ccccc2)c1.
What is the InChIKey of 3-(3-nitrophenyl)-6-[3-(3-nitrophenyl)-2-phenylquinoxalin-6-yl]-2-phenylquinoxaline?
The InChIKey is KUMUMYSIRDEZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N6O4/c47-45(48)31-15-7-13-29(21-31)39-37(25-9-3-1-4-10-25)41-33-19-17-27(23-35(33)43-39)28-18-20-34-36(24-28)44-40(30-14-8-16-32(22-30)46(49)50)38(42-34)26-11-5-2-6-12-26/h1-24H.
What are the key properties of 3-(3-nitrophenyl)-6-[3-(3-nitrophenyl)-2-phenylquinoxalin-6-yl]-2-phenylquinoxaline?
3-(3-nitrophenyl)-6-[3-(3-nitrophenyl)-2-phenylquinoxalin-6-yl]-2-phenylquinoxaline has a molecular weight of 652.67 g/mol, XLogP of 9.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-6-[3-(3-nitrophenyl)-2-phenylquinoxalin-6-yl]-2-phenylquinoxaline is sourced from PubChem (CID 59800540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).