N-[4-(4-nitrophenyl)phenyl]-N-(4-phenylphenyl)spiro[benzo[c]xanthene-7,9'-fluorene]-2'-amine

C53H34N2O3 — CID 172539704

About N-[4-(4-nitrophenyl)phenyl]-N-(4-phenylphenyl)spiro[benzo[c]xanthene-7,9'-fluorene]-2'-amine

N-[4-(4-nitrophenyl)phenyl]-N-(4-phenylphenyl)spiro[benzo[c]xanthene-7,9'-fluorene]-2'-amine (PubChem CID 172539704) has the molecular formula C53H34N2O3 and a molecular weight of 746.87 g/mol. Its IUPAC name is N-[4-(4-nitrophenyl)phenyl]-N-(4-phenylphenyl)spiro[benzo[c]xanthene-7,9'-fluorene]-2'-amine.

Molecular Properties

• Compound Name: N-[4-(4-nitrophenyl)phenyl]-N-(4-phenylphenyl)spiro[benzo[c]xanthene-7,9'-fluorene]-2'-amine
• PubChem CID: 172539704
• Molecular Formula: C53H34N2O3
• Molecular Weight: 746.87 g/mol
• Exact Mass: 746.26
• IUPAC Name: N-[4-(4-nitrophenyl)phenyl]-N-(4-phenylphenyl)spiro[benzo[c]xanthene-7,9'-fluorene]-2'-amine
• SMILES: O=[N+]([O-])c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C3(c5ccccc5Oc5c3ccc3ccccc53)c3ccccc3-4)cc2)cc1
• InChI: InChI=1S/C53H34N2O3/c56-55(57)42-29-22-38(23-30-42)37-20-27-41(28-21-37)54(40-25-18-36(19-26-40)35-10-2-1-3-11-35)43-31-32-46-45-14-6-7-15-47(45)53(50(46)34-43)48-16-8-9-17-51(48)58-52-44-13-5-4-12-39(44)24-33-49(52)53/h1-34H
• InChIKey: KYAVMISNMZTQDS-UHFFFAOYSA-N
• XLogP: 14.02
• TPSA: 55.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.87
LogP ≤ 5	14.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-nitrophenyl)phenyl]-N-(4-phenylphenyl)spiro[benzo[c]xanthene-7,9'-fluorene]-2'-amine?

The IUPAC name of N-[4-(4-nitrophenyl)phenyl]-N-(4-phenylphenyl)spiro[benzo[c]xanthene-7,9'-fluorene]-2'-amine (CID 172539704) is N-[4-(4-nitrophenyl)phenyl]-N-(4-phenylphenyl)spiro[benzo[c]xanthene-7,9'-fluorene]-2'-amine.

What is the SMILES notation for N-[4-(4-nitrophenyl)phenyl]-N-(4-phenylphenyl)spiro[benzo[c]xanthene-7,9'-fluorene]-2'-amine?

The canonical SMILES for N-[4-(4-nitrophenyl)phenyl]-N-(4-phenylphenyl)spiro[benzo[c]xanthene-7,9'-fluorene]-2'-amine is O=[N+]([O-])c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C3(c5ccccc5Oc5c3ccc3ccccc53)c3ccccc3-4)cc2)cc1.

What is the InChIKey of N-[4-(4-nitrophenyl)phenyl]-N-(4-phenylphenyl)spiro[benzo[c]xanthene-7,9'-fluorene]-2'-amine?

The InChIKey is KYAVMISNMZTQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2O3/c56-55(57)42-29-22-38(23-30-42)37-20-27-41(28-21-37)54(40-25-18-36(19-26-40)35-10-2-1-3-11-35)43-31-32-46-45-14-6-7-15-47(45)53(50(46)34-43)48-16-8-9-17-51(48)58-52-44-13-5-4-12-39(44)24-33-49(52)53/h1-34H.

What are the key properties of N-[4-(4-nitrophenyl)phenyl]-N-(4-phenylphenyl)spiro[benzo[c]xanthene-7,9'-fluorene]-2'-amine?

N-[4-(4-nitrophenyl)phenyl]-N-(4-phenylphenyl)spiro[benzo[c]xanthene-7,9'-fluorene]-2'-amine has a molecular weight of 746.87 g/mol, XLogP of 14.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-nitrophenyl)phenyl]-N-(4-phenylphenyl)spiro[benzo[c]xanthene-7,9'-fluorene]-2'-amine is sourced from PubChem (CID 172539704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).