[4-(4-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate

C55H39F3N2O3S — CID 90112227

About [4-(4-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate

[4-(4-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate (PubChem CID 90112227) has the molecular formula C55H39F3N2O3S and a molecular weight of 864.99 g/mol. Its IUPAC name is [4-(4-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [4-(4-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate
• PubChem CID: 90112227
• Molecular Formula: C55H39F3N2O3S
• Molecular Weight: 864.99 g/mol
• Exact Mass: 864.26
• IUPAC Name: [4-(4-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate
• SMILES: O=S(=O)(Oc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)cc3)cc2)cc1)C(F)(F)F
• InChI: InChI=1S/C55H39F3N2O3S/c56-55(57,58)64(61,62)63-54-38-36-53(37-39-54)60(51-30-20-45(21-31-51)42-14-8-3-9-15-42)52-34-24-47(25-35-52)46-22-32-50(33-23-46)59(48-26-16-43(17-27-48)40-10-4-1-5-11-40)49-28-18-44(19-29-49)41-12-6-2-7-13-41/h1-39H
• InChIKey: QXZLLNGSHYNDDU-UHFFFAOYSA-N
• XLogP: 15.52
• TPSA: 49.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.99
LogP ≤ 5	15.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(4-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate?

The IUPAC name of [4-(4-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate (CID 90112227) is [4-(4-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate.

What is the SMILES notation for [4-(4-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate?

The canonical SMILES for [4-(4-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)cc3)cc2)cc1)C(F)(F)F.

What is the InChIKey of [4-(4-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate?

The InChIKey is QXZLLNGSHYNDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39F3N2O3S/c56-55(57,58)64(61,62)63-54-38-36-53(37-39-54)60(51-30-20-45(21-31-51)42-14-8-3-9-15-42)52-34-24-47(25-35-52)46-22-32-50(33-23-46)59(48-26-16-43(17-27-48)40-10-4-1-5-11-40)49-28-18-44(19-29-49)41-12-6-2-7-13-41/h1-39H.

What are the key properties of [4-(4-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate?

[4-(4-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate has a molecular weight of 864.99 g/mol, XLogP of 15.52, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 90112227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).