[4-[3-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-(2,2-dimethylpropanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2,2-dimethylpropanoylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-tert-butylphenyl)azanium

C66H79N4O4+ — CID 176526041

About [4-[3-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-(2,2-dimethylpropanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2,2-dimethylpropanoylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-tert-butylphenyl)azanium

[4-[3-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-(2,2-dimethylpropanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2,2-dimethylpropanoylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-tert-butylphenyl)azanium (PubChem CID 176526041) has the molecular formula C66H79N4O4+ and a molecular weight of 992.38 g/mol. Its IUPAC name is [4-[3-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-(2,2-dimethylpropanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2,2-dimethylpropanoylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-tert-butylphenyl)azanium.

Molecular Properties

• Compound Name: [4-[3-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-(2,2-dimethylpropanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2,2-dimethylpropanoylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-tert-butylphenyl)azanium
• PubChem CID: 176526041
• Molecular Formula: C66H79N4O4+
• Molecular Weight: 992.38 g/mol
• Exact Mass: 991.61
• IUPAC Name: [4-[3-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-(2,2-dimethylpropanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2,2-dimethylpropanoylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-tert-butylphenyl)azanium
• SMILES: CC(C)(C)C(=O)NC1=CC(=[N+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)C=CC1=C1C(=O)C(c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2NC(=O)C(C)(C)C)=C1O
• InChI: InChI=1S/C66H78N4O4/c1-61(2,3)41-19-27-45(28-20-41)69(46-29-21-42(22-30-46)62(4,5)6)49-35-37-51(53(39-49)67-59(73)65(13,14)15)55-57(71)56(58(55)72)52-38-36-50(40-54(52)68-60(74)66(16,17)18)70(47-31-23-43(24-32-47)63(7,8)9)48-33-25-44(26-34-48)64(10,11)12/h19-40H,1-18H3,(H2,67,68,71,72,73,74)/p+1
• InChIKey: VUCWVUDZSOQLHN-UHFFFAOYSA-O
• XLogP: 16.07
• TPSA: 101.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	992.38
LogP ≤ 5	16.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 [4-[3-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-(2,2-dimethylpropanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2,2-dimethylpropanoylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-tert-butylphenyl)azanium?

The IUPAC name of [4-[3-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-(2,2-dimethylpropanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2,2-dimethylpropanoylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-tert-butylphenyl)azanium (CID 176526041) is [4-[3-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-(2,2-dimethylpropanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2,2-dimethylpropanoylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-tert-butylphenyl)azanium.

What is the SMILES notation for [4-[3-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-(2,2-dimethylpropanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2,2-dimethylpropanoylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-tert-butylphenyl)azanium?

The canonical SMILES for [4-[3-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-(2,2-dimethylpropanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2,2-dimethylpropanoylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-tert-butylphenyl)azanium is CC(C)(C)C(=O)NC1=CC(=[N+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)C=CC1=C1C(=O)C(c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2NC(=O)C(C)(C)C)=C1O.

What is the InChIKey of [4-[3-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-(2,2-dimethylpropanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2,2-dimethylpropanoylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-tert-butylphenyl)azanium?

The InChIKey is VUCWVUDZSOQLHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C66H78N4O4/c1-61(2,3)41-19-27-45(28-20-41)69(46-29-21-42(22-30-46)62(4,5)6)49-35-37-51(53(39-49)67-59(73)65(13,14)15)55-57(71)56(58(55)72)52-38-36-50(40-54(52)68-60(74)66(16,17)18)70(47-31-23-43(24-32-47)63(7,8)9)48-33-25-44(26-34-48)64(10,11)12/h19-40H,1-18H3,(H2,67,68,71,72,73,74)/p+1.

What are the key properties of [4-[3-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-(2,2-dimethylpropanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2,2-dimethylpropanoylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-tert-butylphenyl)azanium?

[4-[3-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-(2,2-dimethylpropanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2,2-dimethylpropanoylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-tert-butylphenyl)azanium has a molecular weight of 992.38 g/mol, XLogP of 16.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-(2,2-dimethylpropanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2,2-dimethylpropanoylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-tert-butylphenyl)azanium is sourced from PubChem (CID 176526041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).