(4E)-4-[4-[(2,4-dimethylphenyl)-(2-ethylbutyl)azaniumylidene]-2-[(4-methylbenzoyl)amino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylbutyl)-2,4-dimethylanilino]-2-[(4-methylbenzoyl)amino]phenyl]-3-oxocyclobuten-1-olate

C60H66N4O4 — CID 169045402

About (4E)-4-[4-[(2,4-dimethylphenyl)-(2-ethylbutyl)azaniumylidene]-2-[(4-methylbenzoyl)amino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylbutyl)-2,4-dimethylanilino]-2-[(4-methylbenzoyl)amino]phenyl]-3-oxocyclobuten-1-olate

(4E)-4-[4-[(2,4-dimethylphenyl)-(2-ethylbutyl)azaniumylidene]-2-[(4-methylbenzoyl)amino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylbutyl)-2,4-dimethylanilino]-2-[(4-methylbenzoyl)amino]phenyl]-3-oxocyclobuten-1-olate (PubChem CID 169045402) has the molecular formula C60H66N4O4 and a molecular weight of 907.21 g/mol. Its IUPAC name is (4E)-4-[4-[(2,4-dimethylphenyl)-(2-ethylbutyl)azaniumylidene]-2-[(4-methylbenzoyl)amino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylbutyl)-2,4-dimethylanilino]-2-[(4-methylbenzoyl)amino]phenyl]-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: (4E)-4-[4-[(2,4-dimethylphenyl)-(2-ethylbutyl)azaniumylidene]-2-[(4-methylbenzoyl)amino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylbutyl)-2,4-dimethylanilino]-2-[(4-methylbenzoyl)amino]phenyl]-3-oxocyclobuten-1-olate
• PubChem CID: 169045402
• Molecular Formula: C60H66N4O4
• Molecular Weight: 907.21 g/mol
• Exact Mass: 906.51
• IUPAC Name: (4E)-4-[4-[(2,4-dimethylphenyl)-(2-ethylbutyl)azaniumylidene]-2-[(4-methylbenzoyl)amino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylbutyl)-2,4-dimethylanilino]-2-[(4-methylbenzoyl)amino]phenyl]-3-oxocyclobuten-1-olate
• SMILES: CCC(CC)CN(c1ccc(C2=C([O-])/C(=C3/C=C/C(=[N+](\CC(CC)CC)c4ccc(C)cc4C)C=C3NC(=O)c3ccc(C)cc3)C2=O)c(NC(=O)c2ccc(C)cc2)c1)c1ccc(C)cc1C
• InChI: InChI=1S/C60H66N4O4/c1-11-43(12-2)35-63(53-29-19-39(7)31-41(53)9)47-25-27-49(51(33-47)61-59(67)45-21-15-37(5)16-22-45)55-57(65)56(58(55)66)50-28-26-48(34-52(50)62-60(68)46-23-17-38(6)18-24-46)64(36-44(13-3)14-4)54-30-20-40(8)32-42(54)10/h15-34,43-44H,11-14,35-36H2,1-10H3,(H2,61,62,65,66,67,68)
• InChIKey: FUZPVECUQRFOAT-UHFFFAOYSA-N
• XLogP: 12.42
• TPSA: 104.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.21
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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-[(2,4-dimethylphenyl)-(2-ethylbutyl)azaniumylidene]-2-[(4-methylbenzoyl)amino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylbutyl)-2,4-dimethylanilino]-2-[(4-methylbenzoyl)amino]phenyl]-3-oxocyclobuten-1-olate?

The IUPAC name of (4E)-4-[4-[(2,4-dimethylphenyl)-(2-ethylbutyl)azaniumylidene]-2-[(4-methylbenzoyl)amino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylbutyl)-2,4-dimethylanilino]-2-[(4-methylbenzoyl)amino]phenyl]-3-oxocyclobuten-1-olate (CID 169045402) is (4E)-4-[4-[(2,4-dimethylphenyl)-(2-ethylbutyl)azaniumylidene]-2-[(4-methylbenzoyl)amino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylbutyl)-2,4-dimethylanilino]-2-[(4-methylbenzoyl)amino]phenyl]-3-oxocyclobuten-1-olate.

What is the SMILES notation for (4E)-4-[4-[(2,4-dimethylphenyl)-(2-ethylbutyl)azaniumylidene]-2-[(4-methylbenzoyl)amino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylbutyl)-2,4-dimethylanilino]-2-[(4-methylbenzoyl)amino]phenyl]-3-oxocyclobuten-1-olate?

The canonical SMILES for (4E)-4-[4-[(2,4-dimethylphenyl)-(2-ethylbutyl)azaniumylidene]-2-[(4-methylbenzoyl)amino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylbutyl)-2,4-dimethylanilino]-2-[(4-methylbenzoyl)amino]phenyl]-3-oxocyclobuten-1-olate is CCC(CC)CN(c1ccc(C2=C([O-])/C(=C3/C=C/C(=[N+](\CC(CC)CC)c4ccc(C)cc4C)C=C3NC(=O)c3ccc(C)cc3)C2=O)c(NC(=O)c2ccc(C)cc2)c1)c1ccc(C)cc1C.

What is the InChIKey of (4E)-4-[4-[(2,4-dimethylphenyl)-(2-ethylbutyl)azaniumylidene]-2-[(4-methylbenzoyl)amino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylbutyl)-2,4-dimethylanilino]-2-[(4-methylbenzoyl)amino]phenyl]-3-oxocyclobuten-1-olate?

The InChIKey is FUZPVECUQRFOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H66N4O4/c1-11-43(12-2)35-63(53-29-19-39(7)31-41(53)9)47-25-27-49(51(33-47)61-59(67)45-21-15-37(5)16-22-45)55-57(65)56(58(55)66)50-28-26-48(34-52(50)62-60(68)46-23-17-38(6)18-24-46)64(36-44(13-3)14-4)54-30-20-40(8)32-42(54)10/h15-34,43-44H,11-14,35-36H2,1-10H3,(H2,61,62,65,66,67,68).

What are the key properties of (4E)-4-[4-[(2,4-dimethylphenyl)-(2-ethylbutyl)azaniumylidene]-2-[(4-methylbenzoyl)amino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylbutyl)-2,4-dimethylanilino]-2-[(4-methylbenzoyl)amino]phenyl]-3-oxocyclobuten-1-olate?

(4E)-4-[4-[(2,4-dimethylphenyl)-(2-ethylbutyl)azaniumylidene]-2-[(4-methylbenzoyl)amino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylbutyl)-2,4-dimethylanilino]-2-[(4-methylbenzoyl)amino]phenyl]-3-oxocyclobuten-1-olate has a molecular weight of 907.21 g/mol, XLogP of 12.42, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[4-[(2,4-dimethylphenyl)-(2-ethylbutyl)azaniumylidene]-2-[(4-methylbenzoyl)amino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylbutyl)-2,4-dimethylanilino]-2-[(4-methylbenzoyl)amino]phenyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 169045402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).