10-[(1E,3E)-4-(4,6-diphenylpyrimidin-2-yl)cycloocta-1,3,6-trien-1-yl]phenoxazine

C36H27N3O — CID 174350298

About 10-[(1E,3E)-4-(4,6-diphenylpyrimidin-2-yl)cycloocta-1,3,6-trien-1-yl]phenoxazine

10-[(1E,3E)-4-(4,6-diphenylpyrimidin-2-yl)cycloocta-1,3,6-trien-1-yl]phenoxazine (PubChem CID 174350298) has the molecular formula C36H27N3O and a molecular weight of 517.63 g/mol. Its IUPAC name is 10-[(1E,3E)-4-(4,6-diphenylpyrimidin-2-yl)cycloocta-1,3,6-trien-1-yl]phenoxazine.

Molecular Properties

• Compound Name: 10-[(1E,3E)-4-(4,6-diphenylpyrimidin-2-yl)cycloocta-1,3,6-trien-1-yl]phenoxazine
• PubChem CID: 174350298
• Molecular Formula: C36H27N3O
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.22
• IUPAC Name: 10-[(1E,3E)-4-(4,6-diphenylpyrimidin-2-yl)cycloocta-1,3,6-trien-1-yl]phenoxazine
• SMILES: C1=CC/C(N2c3ccccc3Oc3ccccc32)=C\C=C(\c2nc(-c3ccccc3)cc(-c3ccccc3)n2)C1
• InChI: InChI=1S/C36H27N3O/c1-3-13-26(14-4-1)30-25-31(27-15-5-2-6-16-27)38-36(37-30)28-17-7-8-18-29(24-23-28)39-32-19-9-11-21-34(32)40-35-22-12-10-20-33(35)39/h1-16,19-25H,17-18H2/b8-7?,28-23+,29-24+
• InChIKey: SOVIIGKYNWVIPH-JPYJKYNWSA-N
• XLogP: 9.37
• TPSA: 38.25 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[(1E,3E)-4-(4,6-diphenylpyrimidin-2-yl)cycloocta-1,3,6-trien-1-yl]phenoxazine?

The IUPAC name of 10-[(1E,3E)-4-(4,6-diphenylpyrimidin-2-yl)cycloocta-1,3,6-trien-1-yl]phenoxazine (CID 174350298) is 10-[(1E,3E)-4-(4,6-diphenylpyrimidin-2-yl)cycloocta-1,3,6-trien-1-yl]phenoxazine.

What is the SMILES notation for 10-[(1E,3E)-4-(4,6-diphenylpyrimidin-2-yl)cycloocta-1,3,6-trien-1-yl]phenoxazine?

The canonical SMILES for 10-[(1E,3E)-4-(4,6-diphenylpyrimidin-2-yl)cycloocta-1,3,6-trien-1-yl]phenoxazine is C1=CC/C(N2c3ccccc3Oc3ccccc32)=C\C=C(\c2nc(-c3ccccc3)cc(-c3ccccc3)n2)C1.

What is the InChIKey of 10-[(1E,3E)-4-(4,6-diphenylpyrimidin-2-yl)cycloocta-1,3,6-trien-1-yl]phenoxazine?

The InChIKey is SOVIIGKYNWVIPH-JPYJKYNWSA-N. The full InChI is InChI=1S/C36H27N3O/c1-3-13-26(14-4-1)30-25-31(27-15-5-2-6-16-27)38-36(37-30)28-17-7-8-18-29(24-23-28)39-32-19-9-11-21-34(32)40-35-22-12-10-20-33(35)39/h1-16,19-25H,17-18H2/b8-7?,28-23+,29-24+.

What are the key properties of 10-[(1E,3E)-4-(4,6-diphenylpyrimidin-2-yl)cycloocta-1,3,6-trien-1-yl]phenoxazine?

10-[(1E,3E)-4-(4,6-diphenylpyrimidin-2-yl)cycloocta-1,3,6-trien-1-yl]phenoxazine has a molecular weight of 517.63 g/mol, XLogP of 9.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(1E,3E)-4-(4,6-diphenylpyrimidin-2-yl)cycloocta-1,3,6-trien-1-yl]phenoxazine is sourced from PubChem (CID 174350298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).