(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-[(4-methylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-2-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(4-methylphenyl)sulfonylamino]phenyl]-3-oxocyclobuten-1-olate

C58H50N4O6S2 — CID 137282364

About (4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-[(4-methylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-2-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(4-methylphenyl)sulfonylamino]phenyl]-3-oxocyclobuten-1-olate

(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-[(4-methylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-2-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(4-methylphenyl)sulfonylamino]phenyl]-3-oxocyclobuten-1-olate (PubChem CID 137282364) has the molecular formula C58H50N4O6S2 and a molecular weight of 963.19 g/mol. Its IUPAC name is (4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-[(4-methylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-2-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(4-methylphenyl)sulfonylamino]phenyl]-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: (4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-[(4-methylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-2-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(4-methylphenyl)sulfonylamino]phenyl]-3-oxocyclobuten-1-olate
• PubChem CID: 137282364
• Molecular Formula: C58H50N4O6S2
• Molecular Weight: 963.19 g/mol
• Exact Mass: 962.32
• IUPAC Name: (4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-[(4-methylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-2-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(4-methylphenyl)sulfonylamino]phenyl]-3-oxocyclobuten-1-olate
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc(C3=C([O-])/C(=C4/C=CC(=[N+](c5ccc(C)cc5)c5ccc(C)cc5)C=C4NS(=O)(=O)c4ccc(C)cc4)C3=O)c(NS(=O)(=O)c3ccc(C)cc3)c2)cc1
• InChI: InChI=1S/C58H50N4O6S2/c1-37-7-19-43(20-8-37)61(44-21-9-38(2)10-22-44)47-27-33-51(53(35-47)59-69(65,66)49-29-15-41(5)16-30-49)55-57(63)56(58(55)64)52-34-28-48(36-54(52)60-70(67,68)50-31-17-42(6)18-32-50)62(45-23-11-39(3)12-24-45)46-25-13-40(4)14-26-46/h7-36H,1-6H3,(H2,59,60,63,64)
• InChIKey: VEEBZMGISJWQRQ-UHFFFAOYSA-N
• XLogP: 11.17
• TPSA: 138.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.19
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-[(4-methylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-2-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(4-methylphenyl)sulfonylamino]phenyl]-3-oxocyclobuten-1-olate?

The IUPAC name of (4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-[(4-methylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-2-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(4-methylphenyl)sulfonylamino]phenyl]-3-oxocyclobuten-1-olate (CID 137282364) is (4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-[(4-methylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-2-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(4-methylphenyl)sulfonylamino]phenyl]-3-oxocyclobuten-1-olate.

What is the SMILES notation for (4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-[(4-methylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-2-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(4-methylphenyl)sulfonylamino]phenyl]-3-oxocyclobuten-1-olate?

The canonical SMILES for (4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-[(4-methylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-2-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(4-methylphenyl)sulfonylamino]phenyl]-3-oxocyclobuten-1-olate is Cc1ccc(N(c2ccc(C)cc2)c2ccc(C3=C([O-])/C(=C4/C=CC(=[N+](c5ccc(C)cc5)c5ccc(C)cc5)C=C4NS(=O)(=O)c4ccc(C)cc4)C3=O)c(NS(=O)(=O)c3ccc(C)cc3)c2)cc1.

What is the InChIKey of (4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-[(4-methylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-2-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(4-methylphenyl)sulfonylamino]phenyl]-3-oxocyclobuten-1-olate?

The InChIKey is VEEBZMGISJWQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H50N4O6S2/c1-37-7-19-43(20-8-37)61(44-21-9-38(2)10-22-44)47-27-33-51(53(35-47)59-69(65,66)49-29-15-41(5)16-30-49)55-57(63)56(58(55)64)52-34-28-48(36-54(52)60-70(67,68)50-31-17-42(6)18-32-50)62(45-23-11-39(3)12-24-45)46-25-13-40(4)14-26-46/h7-36H,1-6H3,(H2,59,60,63,64).

What are the key properties of (4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-[(4-methylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-2-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(4-methylphenyl)sulfonylamino]phenyl]-3-oxocyclobuten-1-olate?

(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-[(4-methylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-2-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(4-methylphenyl)sulfonylamino]phenyl]-3-oxocyclobuten-1-olate has a molecular weight of 963.19 g/mol, XLogP of 11.17, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-[(4-methylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-2-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(4-methylphenyl)sulfonylamino]phenyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 137282364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).