[1-(2-aminophenyl)-8-(4-phenyl-N-(4-phenylphenyl)anilino)benzo[a]oxanthren-11-yl] trifluoromethanesulfonate

C47H31F3N2O5S — CID 164714096

About [1-(2-aminophenyl)-8-(4-phenyl-N-(4-phenylphenyl)anilino)benzo[a]oxanthren-11-yl] trifluoromethanesulfonate

[1-(2-aminophenyl)-8-(4-phenyl-N-(4-phenylphenyl)anilino)benzo[a]oxanthren-11-yl] trifluoromethanesulfonate (PubChem CID 164714096) has the molecular formula C47H31F3N2O5S and a molecular weight of 792.84 g/mol. Its IUPAC name is [1-(2-aminophenyl)-8-(4-phenyl-N-(4-phenylphenyl)anilino)benzo[a]oxanthren-11-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [1-(2-aminophenyl)-8-(4-phenyl-N-(4-phenylphenyl)anilino)benzo[a]oxanthren-11-yl] trifluoromethanesulfonate
• PubChem CID: 164714096
• Molecular Formula: C47H31F3N2O5S
• Molecular Weight: 792.84 g/mol
• Exact Mass: 792.19
• IUPAC Name: [1-(2-aminophenyl)-8-(4-phenyl-N-(4-phenylphenyl)anilino)benzo[a]oxanthren-11-yl] trifluoromethanesulfonate
• SMILES: Nc1ccccc1-c1cccc2ccc3c(c12)Oc1c(OS(=O)(=O)C(F)(F)F)ccc(N(c2ccc(-c4ccccc4)cc2)c2ccc(-c4ccccc4)cc2)c1O3
• InChI: InChI=1S/C47H31F3N2O5S/c48-47(49,50)58(53,54)57-42-29-27-40(44-46(42)56-45-41(55-44)28-22-34-14-9-16-38(43(34)45)37-15-7-8-17-39(37)51)52(35-23-18-32(19-24-35)30-10-3-1-4-11-30)36-25-20-33(21-26-36)31-12-5-2-6-13-31/h1-29H,51H2
• InChIKey: BYGYUIAEAWMFHE-UHFFFAOYSA-N
• XLogP: 13.02
• TPSA: 91.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.84
LogP ≤ 5	13.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(2-aminophenyl)-8-(4-phenyl-N-(4-phenylphenyl)anilino)benzo[a]oxanthren-11-yl] trifluoromethanesulfonate?

The IUPAC name of [1-(2-aminophenyl)-8-(4-phenyl-N-(4-phenylphenyl)anilino)benzo[a]oxanthren-11-yl] trifluoromethanesulfonate (CID 164714096) is [1-(2-aminophenyl)-8-(4-phenyl-N-(4-phenylphenyl)anilino)benzo[a]oxanthren-11-yl] trifluoromethanesulfonate.

What is the SMILES notation for [1-(2-aminophenyl)-8-(4-phenyl-N-(4-phenylphenyl)anilino)benzo[a]oxanthren-11-yl] trifluoromethanesulfonate?

The canonical SMILES for [1-(2-aminophenyl)-8-(4-phenyl-N-(4-phenylphenyl)anilino)benzo[a]oxanthren-11-yl] trifluoromethanesulfonate is Nc1ccccc1-c1cccc2ccc3c(c12)Oc1c(OS(=O)(=O)C(F)(F)F)ccc(N(c2ccc(-c4ccccc4)cc2)c2ccc(-c4ccccc4)cc2)c1O3.

What is the InChIKey of [1-(2-aminophenyl)-8-(4-phenyl-N-(4-phenylphenyl)anilino)benzo[a]oxanthren-11-yl] trifluoromethanesulfonate?

The InChIKey is BYGYUIAEAWMFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31F3N2O5S/c48-47(49,50)58(53,54)57-42-29-27-40(44-46(42)56-45-41(55-44)28-22-34-14-9-16-38(43(34)45)37-15-7-8-17-39(37)51)52(35-23-18-32(19-24-35)30-10-3-1-4-11-30)36-25-20-33(21-26-36)31-12-5-2-6-13-31/h1-29H,51H2.

What are the key properties of [1-(2-aminophenyl)-8-(4-phenyl-N-(4-phenylphenyl)anilino)benzo[a]oxanthren-11-yl] trifluoromethanesulfonate?

[1-(2-aminophenyl)-8-(4-phenyl-N-(4-phenylphenyl)anilino)benzo[a]oxanthren-11-yl] trifluoromethanesulfonate has a molecular weight of 792.84 g/mol, XLogP of 13.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-aminophenyl)-8-(4-phenyl-N-(4-phenylphenyl)anilino)benzo[a]oxanthren-11-yl] trifluoromethanesulfonate is sourced from PubChem (CID 164714096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).