3,8-diphenyl-2H-1,3-benzoxazin-3-ium;8-(9-methylfluoren-9-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium

C48H38N2O2+2 — CID 91289766

About 3,8-diphenyl-2H-1,3-benzoxazin-3-ium;8-(9-methylfluoren-9-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium

3,8-diphenyl-2H-1,3-benzoxazin-3-ium;8-(9-methylfluoren-9-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium (PubChem CID 91289766) has the molecular formula C48H38N2O2+2 and a molecular weight of 674.84 g/mol. Its IUPAC name is 3,8-diphenyl-2H-1,3-benzoxazin-3-ium;8-(9-methylfluoren-9-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

• Compound Name: 3,8-diphenyl-2H-1,3-benzoxazin-3-ium;8-(9-methylfluoren-9-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium
• PubChem CID: 91289766
• Molecular Formula: C48H38N2O2+2
• Molecular Weight: 674.84 g/mol
• Exact Mass: 674.29
• IUPAC Name: 3,8-diphenyl-2H-1,3-benzoxazin-3-ium;8-(9-methylfluoren-9-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium
• SMILES: C1=[N+](c2ccccc2)COc2c1cccc2-c1ccccc1.CC1(c2cccc3c2OC[N+](c2ccccc2)=C3)c2ccccc2-c2ccccc21
• InChI: InChI=1S/C28H22NO.C20H16NO/c1-28(24-15-7-5-13-22(24)23-14-6-8-16-25(23)28)26-17-9-10-20-18-29(19-30-27(20)26)21-11-3-2-4-12-21;1-3-8-16(9-4-1)19-13-7-10-17-14-21(15-22-20(17)19)18-11-5-2-6-12-18/h2-18H,19H2,1H3;1-14H,15H2/q2*+1
• InChIKey: OGQBNMHRNVNFOC-UHFFFAOYSA-N
• XLogP: 10.60
• TPSA: 24.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.84
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,8-diphenyl-2H-1,3-benzoxazin-3-ium;8-(9-methylfluoren-9-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium?

The IUPAC name of 3,8-diphenyl-2H-1,3-benzoxazin-3-ium;8-(9-methylfluoren-9-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium (CID 91289766) is 3,8-diphenyl-2H-1,3-benzoxazin-3-ium;8-(9-methylfluoren-9-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium.

What is the SMILES notation for 3,8-diphenyl-2H-1,3-benzoxazin-3-ium;8-(9-methylfluoren-9-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium?

The canonical SMILES for 3,8-diphenyl-2H-1,3-benzoxazin-3-ium;8-(9-methylfluoren-9-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium is C1=[N+](c2ccccc2)COc2c1cccc2-c1ccccc1.CC1(c2cccc3c2OC[N+](c2ccccc2)=C3)c2ccccc2-c2ccccc21.

What is the InChIKey of 3,8-diphenyl-2H-1,3-benzoxazin-3-ium;8-(9-methylfluoren-9-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium?

The InChIKey is OGQBNMHRNVNFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22NO.C20H16NO/c1-28(24-15-7-5-13-22(24)23-14-6-8-16-25(23)28)26-17-9-10-20-18-29(19-30-27(20)26)21-11-3-2-4-12-21;1-3-8-16(9-4-1)19-13-7-10-17-14-21(15-22-20(17)19)18-11-5-2-6-12-18/h2-18H,19H2,1H3;1-14H,15H2/q2*+1.

What are the key properties of 3,8-diphenyl-2H-1,3-benzoxazin-3-ium;8-(9-methylfluoren-9-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium?

3,8-diphenyl-2H-1,3-benzoxazin-3-ium;8-(9-methylfluoren-9-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium has a molecular weight of 674.84 g/mol, XLogP of 10.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,8-diphenyl-2H-1,3-benzoxazin-3-ium;8-(9-methylfluoren-9-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 91289766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).