[(4E)-4-[2-hydroxy-3-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-(trifluoromethylsulfonylamino)phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-(trifluoromethylsulfonylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)phosphanium

C46H37F6N3O6PS2+ — CID 146490736

About [(4E)-4-[2-hydroxy-3-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-(trifluoromethylsulfonylamino)phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-(trifluoromethylsulfonylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)phosphanium

[(4E)-4-[2-hydroxy-3-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-(trifluoromethylsulfonylamino)phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-(trifluoromethylsulfonylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)phosphanium (PubChem CID 146490736) has the molecular formula C46H37F6N3O6PS2+ and a molecular weight of 936.91 g/mol. Its IUPAC name is [(4E)-4-[2-hydroxy-3-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-(trifluoromethylsulfonylamino)phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-(trifluoromethylsulfonylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)phosphanium.

Molecular Properties

• Compound Name: [(4E)-4-[2-hydroxy-3-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-(trifluoromethylsulfonylamino)phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-(trifluoromethylsulfonylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)phosphanium
• PubChem CID: 146490736
• Molecular Formula: C46H37F6N3O6PS2+
• Molecular Weight: 936.91 g/mol
• Exact Mass: 936.18
• IUPAC Name: [(4E)-4-[2-hydroxy-3-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-(trifluoromethylsulfonylamino)phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-(trifluoromethylsulfonylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)phosphanium
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc(C3=C(O)/C(=C4/C=CC(=[P+](c5ccc(C)cc5)c5ccc(C)cc5)C=C4NS(=O)(=O)C(F)(F)F)C3=O)c(NS(=O)(=O)C(F)(F)F)c2)cc1
• InChI: InChI=1S/C46H36F6N3O6PS2/c1-27-5-13-31(14-6-27)55(32-15-7-28(2)8-16-32)33-17-23-37(39(25-33)53-63(58,59)45(47,48)49)41-43(56)42(44(41)57)38-24-22-36(26-40(38)54-64(60,61)46(50,51)52)62(34-18-9-29(3)10-19-34)35-20-11-30(4)12-21-35/h5-26,53-54H,1-4H3/p+1
• InChIKey: SHRUCBPITYGRRF-UHFFFAOYSA-O
• XLogP: 10.00
• TPSA: 132.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.91
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E)-4-[2-hydroxy-3-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-(trifluoromethylsulfonylamino)phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-(trifluoromethylsulfonylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)phosphanium?

The IUPAC name of [(4E)-4-[2-hydroxy-3-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-(trifluoromethylsulfonylamino)phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-(trifluoromethylsulfonylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)phosphanium (CID 146490736) is [(4E)-4-[2-hydroxy-3-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-(trifluoromethylsulfonylamino)phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-(trifluoromethylsulfonylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)phosphanium.

What is the SMILES notation for [(4E)-4-[2-hydroxy-3-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-(trifluoromethylsulfonylamino)phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-(trifluoromethylsulfonylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)phosphanium?

The canonical SMILES for [(4E)-4-[2-hydroxy-3-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-(trifluoromethylsulfonylamino)phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-(trifluoromethylsulfonylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)phosphanium is Cc1ccc(N(c2ccc(C)cc2)c2ccc(C3=C(O)/C(=C4/C=CC(=[P+](c5ccc(C)cc5)c5ccc(C)cc5)C=C4NS(=O)(=O)C(F)(F)F)C3=O)c(NS(=O)(=O)C(F)(F)F)c2)cc1.

What is the InChIKey of [(4E)-4-[2-hydroxy-3-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-(trifluoromethylsulfonylamino)phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-(trifluoromethylsulfonylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)phosphanium?

The InChIKey is SHRUCBPITYGRRF-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H36F6N3O6PS2/c1-27-5-13-31(14-6-27)55(32-15-7-28(2)8-16-32)33-17-23-37(39(25-33)53-63(58,59)45(47,48)49)41-43(56)42(44(41)57)38-24-22-36(26-40(38)54-64(60,61)46(50,51)52)62(34-18-9-29(3)10-19-34)35-20-11-30(4)12-21-35/h5-26,53-54H,1-4H3/p+1.

What are the key properties of [(4E)-4-[2-hydroxy-3-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-(trifluoromethylsulfonylamino)phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-(trifluoromethylsulfonylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)phosphanium?

[(4E)-4-[2-hydroxy-3-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-(trifluoromethylsulfonylamino)phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-(trifluoromethylsulfonylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)phosphanium has a molecular weight of 936.91 g/mol, XLogP of 10.00, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E)-4-[2-hydroxy-3-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-(trifluoromethylsulfonylamino)phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-(trifluoromethylsulfonylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)phosphanium is sourced from PubChem (CID 146490736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).