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

C72H91N4O4+ — CID 137295912

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

[(4E)-4-[3-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-(2-ethylhexanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-tert-butylphenyl)azanium (PubChem CID 137295912) has the molecular formula C72H91N4O4+ and a molecular weight of 1076.54 g/mol. Its IUPAC name is [(4E)-4-[3-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-(2-ethylhexanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-tert-butylphenyl)azanium.

Molecular Properties

• Compound Name: [(4E)-4-[3-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-(2-ethylhexanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-tert-butylphenyl)azanium
• PubChem CID: 137295912
• Molecular Formula: C72H91N4O4+
• Molecular Weight: 1076.54 g/mol
• Exact Mass: 1075.70
• IUPAC Name: [(4E)-4-[3-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-(2-ethylhexanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-tert-butylphenyl)azanium
• SMILES: CCCCC(CC)C(=O)NC1=CC(=[N+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)C=C/C1=C1\C(=O)C(c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2NC(=O)C(CC)CCCC)=C1O
• InChI: InChI=1S/C72H90N4O4/c1-17-21-23-47(19-3)67(79)73-61-45-57(75(53-33-25-49(26-34-53)69(5,6)7)54-35-27-50(28-36-54)70(8,9)10)41-43-59(61)63-65(77)64(66(63)78)60-44-42-58(46-62(60)74-68(80)48(20-4)24-22-18-2)76(55-37-29-51(30-38-55)71(11,12)13)56-39-31-52(32-40-56)72(14,15)16/h25-48H,17-24H2,1-16H3,(H2,73,74,77,78,79,80)/p+1
• InChIKey: BKCBCICFAGVONG-UHFFFAOYSA-O
• XLogP: 18.41
• TPSA: 101.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1076.54
LogP ≤ 5	18.41
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)-4-[3-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-(2-ethylhexanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-tert-butylphenyl)azanium?

The IUPAC name of [(4E)-4-[3-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-(2-ethylhexanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-tert-butylphenyl)azanium (CID 137295912) is [(4E)-4-[3-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-(2-ethylhexanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-tert-butylphenyl)azanium.

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

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

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

The InChIKey is BKCBCICFAGVONG-UHFFFAOYSA-O. The full InChI is InChI=1S/C72H90N4O4/c1-17-21-23-47(19-3)67(79)73-61-45-57(75(53-33-25-49(26-34-53)69(5,6)7)54-35-27-50(28-36-54)70(8,9)10)41-43-59(61)63-65(77)64(66(63)78)60-44-42-58(46-62(60)74-68(80)48(20-4)24-22-18-2)76(55-37-29-51(30-38-55)71(11,12)13)56-39-31-52(32-40-56)72(14,15)16/h25-48H,17-24H2,1-16H3,(H2,73,74,77,78,79,80)/p+1.

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

[(4E)-4-[3-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-(2-ethylhexanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-tert-butylphenyl)azanium has a molecular weight of 1076.54 g/mol, XLogP of 18.41, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E)-4-[3-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-(2-ethylhexanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-tert-butylphenyl)azanium is sourced from PubChem (CID 137295912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).