10-[9-(3,5-diphenylphenyl)-9-oxido-7-phenoxazin-10-ylcarbazol-9-ium-2-yl]phenoxazine

C54H35N3O3 — CID 145233380

About 10-[9-(3,5-diphenylphenyl)-9-oxido-7-phenoxazin-10-ylcarbazol-9-ium-2-yl]phenoxazine

10-[9-(3,5-diphenylphenyl)-9-oxido-7-phenoxazin-10-ylcarbazol-9-ium-2-yl]phenoxazine (PubChem CID 145233380) has the molecular formula C54H35N3O3 and a molecular weight of 773.89 g/mol. Its IUPAC name is 10-[9-(3,5-diphenylphenyl)-9-oxido-7-phenoxazin-10-ylcarbazol-9-ium-2-yl]phenoxazine.

Molecular Properties

• Compound Name: 10-[9-(3,5-diphenylphenyl)-9-oxido-7-phenoxazin-10-ylcarbazol-9-ium-2-yl]phenoxazine
• PubChem CID: 145233380
• Molecular Formula: C54H35N3O3
• Molecular Weight: 773.89 g/mol
• Exact Mass: 773.27
• IUPAC Name: 10-[9-(3,5-diphenylphenyl)-9-oxido-7-phenoxazin-10-ylcarbazol-9-ium-2-yl]phenoxazine
• SMILES: [O-][N+]1(c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2cc(N3c4ccccc4Oc4ccccc43)ccc2-c2ccc(N3c4ccccc4Oc4ccccc43)cc21
• InChI: InChI=1S/C54H35N3O3/c58-57(42-32-38(36-15-3-1-4-16-36)31-39(33-42)37-17-5-2-6-18-37)49-34-40(55-45-19-7-11-23-51(45)59-52-24-12-8-20-46(52)55)27-29-43(49)44-30-28-41(35-50(44)57)56-47-21-9-13-25-53(47)60-54-26-14-10-22-48(54)56/h1-35H
• InChIKey: HWKHBSOUZVMGED-UHFFFAOYSA-N
• XLogP: 15.62
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.89
LogP ≤ 5	15.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[9-(3,5-diphenylphenyl)-9-oxido-7-phenoxazin-10-ylcarbazol-9-ium-2-yl]phenoxazine?

The IUPAC name of 10-[9-(3,5-diphenylphenyl)-9-oxido-7-phenoxazin-10-ylcarbazol-9-ium-2-yl]phenoxazine (CID 145233380) is 10-[9-(3,5-diphenylphenyl)-9-oxido-7-phenoxazin-10-ylcarbazol-9-ium-2-yl]phenoxazine.

What is the SMILES notation for 10-[9-(3,5-diphenylphenyl)-9-oxido-7-phenoxazin-10-ylcarbazol-9-ium-2-yl]phenoxazine?

The canonical SMILES for 10-[9-(3,5-diphenylphenyl)-9-oxido-7-phenoxazin-10-ylcarbazol-9-ium-2-yl]phenoxazine is [O-][N+]1(c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2cc(N3c4ccccc4Oc4ccccc43)ccc2-c2ccc(N3c4ccccc4Oc4ccccc43)cc21.

What is the InChIKey of 10-[9-(3,5-diphenylphenyl)-9-oxido-7-phenoxazin-10-ylcarbazol-9-ium-2-yl]phenoxazine?

The InChIKey is HWKHBSOUZVMGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3O3/c58-57(42-32-38(36-15-3-1-4-16-36)31-39(33-42)37-17-5-2-6-18-37)49-34-40(55-45-19-7-11-23-51(45)59-52-24-12-8-20-46(52)55)27-29-43(49)44-30-28-41(35-50(44)57)56-47-21-9-13-25-53(47)60-54-26-14-10-22-48(54)56/h1-35H.

What are the key properties of 10-[9-(3,5-diphenylphenyl)-9-oxido-7-phenoxazin-10-ylcarbazol-9-ium-2-yl]phenoxazine?

10-[9-(3,5-diphenylphenyl)-9-oxido-7-phenoxazin-10-ylcarbazol-9-ium-2-yl]phenoxazine has a molecular weight of 773.89 g/mol, XLogP of 15.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[9-(3,5-diphenylphenyl)-9-oxido-7-phenoxazin-10-ylcarbazol-9-ium-2-yl]phenoxazine is sourced from PubChem (CID 145233380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).