[(4E)-3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-phenylphenyl)azanium

C80H75N4O4+ — CID 134295491

About [(4E)-3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-phenylphenyl)azanium

[(4E)-3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-phenylphenyl)azanium (PubChem CID 134295491) has the molecular formula C80H75N4O4+ and a molecular weight of 1156.50 g/mol. Its IUPAC name is [(4E)-3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-phenylphenyl)azanium.

Molecular Properties

• Compound Name: [(4E)-3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-phenylphenyl)azanium
• PubChem CID: 134295491
• Molecular Formula: C80H75N4O4+
• Molecular Weight: 1156.50 g/mol
• Exact Mass: 1155.58
• IUPAC Name: [(4E)-3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-phenylphenyl)azanium
• SMILES: CCCCC(CC)C(=O)NC1=CC(=[N+](c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)C=C/C1=C1\C(=O)C(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2NC(=O)C(CC)CCCC)=C1O
• InChI: InChI=1S/C80H74N4O4/c1-5-9-23-55(7-3)79(87)81-73-53-69(83(65-41-33-61(34-42-65)57-25-15-11-16-26-57)66-43-35-62(36-44-66)58-27-17-12-18-28-58)49-51-71(73)75-77(85)76(78(75)86)72-52-50-70(54-74(72)82-80(88)56(8-4)24-10-6-2)84(67-45-37-63(38-46-67)59-29-19-13-20-30-59)68-47-39-64(40-48-68)60-31-21-14-22-32-60/h11-22,25-56H,5-10,23-24H2,1-4H3,(H2,81,82,85,86,87,88)/p+1
• InChIKey: UKBAGYMHKYRUDL-UHFFFAOYSA-O
• XLogP: 19.89
• TPSA: 101.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1156.50
LogP ≤ 5	19.89
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 [(4E)-3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-phenylphenyl)azanium?

The IUPAC name of [(4E)-3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-phenylphenyl)azanium (CID 134295491) is [(4E)-3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-phenylphenyl)azanium.

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

The canonical SMILES for [(4E)-3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-phenylphenyl)azanium is CCCCC(CC)C(=O)NC1=CC(=[N+](c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)C=C/C1=C1\C(=O)C(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2NC(=O)C(CC)CCCC)=C1O.

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

The InChIKey is UKBAGYMHKYRUDL-UHFFFAOYSA-O. The full InChI is InChI=1S/C80H74N4O4/c1-5-9-23-55(7-3)79(87)81-73-53-69(83(65-41-33-61(34-42-65)57-25-15-11-16-26-57)66-43-35-62(36-44-66)58-27-17-12-18-28-58)49-51-71(73)75-77(85)76(78(75)86)72-52-50-70(54-74(72)82-80(88)56(8-4)24-10-6-2)84(67-45-37-63(38-46-67)59-29-19-13-20-30-59)68-47-39-64(40-48-68)60-31-21-14-22-32-60/h11-22,25-56H,5-10,23-24H2,1-4H3,(H2,81,82,85,86,87,88)/p+1.

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

[(4E)-3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-phenylphenyl)azanium has a molecular weight of 1156.50 g/mol, XLogP of 19.89, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E)-3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-phenylphenyl)azanium is sourced from PubChem (CID 134295491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).