1-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)quinoxaline-2,3-dione

C44H32N2O2 — CID 122491735

About 1-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)quinoxaline-2,3-dione

1-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)quinoxaline-2,3-dione (PubChem CID 122491735) has the molecular formula C44H32N2O2 and a molecular weight of 620.75 g/mol. Its IUPAC name is 1-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)quinoxaline-2,3-dione.

Molecular Properties

• Compound Name: 1-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)quinoxaline-2,3-dione
• PubChem CID: 122491735
• Molecular Formula: C44H32N2O2
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.25
• IUPAC Name: 1-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)quinoxaline-2,3-dione
• SMILES: O=c1c(=O)n(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2ccccc2n1-c1cc(C2=CCCC=C2)cc(-c2ccccc2)c1
• InChI: InChI=1S/C44H32N2O2/c47-43-44(48)46(40-29-37(33-19-9-3-10-20-33)26-38(30-40)34-21-11-4-12-22-34)42-24-14-13-23-41(42)45(43)39-27-35(31-15-5-1-6-16-31)25-36(28-39)32-17-7-2-8-18-32/h1-3,5-11,13-30H,4,12H2
• InChIKey: WCEXZVIKBVCGSM-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 44.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)quinoxaline-2,3-dione?

The IUPAC name of 1-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)quinoxaline-2,3-dione (CID 122491735) is 1-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)quinoxaline-2,3-dione.

What is the SMILES notation for 1-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)quinoxaline-2,3-dione?

The canonical SMILES for 1-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)quinoxaline-2,3-dione is O=c1c(=O)n(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2ccccc2n1-c1cc(C2=CCCC=C2)cc(-c2ccccc2)c1.

What is the InChIKey of 1-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)quinoxaline-2,3-dione?

The InChIKey is WCEXZVIKBVCGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2O2/c47-43-44(48)46(40-29-37(33-19-9-3-10-20-33)26-38(30-40)34-21-11-4-12-22-34)42-24-14-13-23-41(42)45(43)39-27-35(31-15-5-1-6-16-31)25-36(28-39)32-17-7-2-8-18-32/h1-3,5-11,13-30H,4,12H2.

What are the key properties of 1-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)quinoxaline-2,3-dione?

1-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)quinoxaline-2,3-dione has a molecular weight of 620.75 g/mol, XLogP of 9.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)quinoxaline-2,3-dione is sourced from PubChem (CID 122491735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).