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

C64H87N4O4+ — CID 170528925

IUPAC[(4E)-4-[3-[4-[4-butyl-N-(2-ethylhexyl)anilino]-2-(cyclopentanecarbonylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(cyclopentanecarbonylamino)cyclohexa-2,5-dien-1-ylidene]-(4-butylphenyl)-(2-ethylhexyl)azanium
SMILESCCCCc1ccc(N(CC(CC)CCCC)c2ccc(C3=C(O)/C(=C4/C=C/C(=[N+](/CC(CC)CCCC)c5ccc(CCCC)cc5)C=C4NC(=O)C4CCCC4)C3=O)c(NC(=O)C3CCCC3)c2)cc1
InChIInChI=1S/C64H86N4O4/c1-7-13-21-45(11-5)43-67(51-33-29-47(30-34-51)23-15-9-3)53-37-39-55(57(41-53)65-63(71)49-25-17-18-26-49)59-61(69)60(62(59)70)56-40-38-54(42-58(56)66-64(72)50-27-19-20-28-50)68(44-46(12-6)22-14-8-2)52-35-31-48(32-36-52)24-16-10-4/h29-42,45-46,49-50H,7-28,43-44H2,1-6H3,(H2,65,66,69,70,71,72)/p+1
InChIKeyJPDZKXYAHUCWDE-UHFFFAOYSA-O
MW976.42 g/mol
LogP15.77
Rot. Bonds26

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

[(4E)-4-[3-[4-[4-butyl-N-(2-ethylhexyl)anilino]-2-(cyclopentanecarbonylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(cyclopentanecarbonylamino)cyclohexa-2,5-dien-1-ylidene]-(4-butylphenyl)-(2-ethylhexyl)azanium (PubChem CID 170528925) has the molecular formula C64H87N4O4+ and a molecular weight of 976.42 g/mol. Its IUPAC name is [(4E)-4-[3-[4-[4-butyl-N-(2-ethylhexyl)anilino]-2-(cyclopentanecarbonylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(cyclopentanecarbonylamino)cyclohexa-2,5-dien-1-ylidene]-(4-butylphenyl)-(2-ethylhexyl)azanium.

Molecular Properties

Compound Name[(4E)-4-[3-[4-[4-butyl-N-(2-ethylhexyl)anilino]-2-(cyclopentanecarbonylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(cyclopentanecarbonylamino)cyclohexa-2,5-dien-1-ylidene]-(4-butylphenyl)-(2-ethylhexyl)azanium
PubChem CID170528925
Molecular FormulaC64H87N4O4+
Molecular Weight976.42 g/mol
Exact Mass975.67
IUPAC Name[(4E)-4-[3-[4-[4-butyl-N-(2-ethylhexyl)anilino]-2-(cyclopentanecarbonylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(cyclopentanecarbonylamino)cyclohexa-2,5-dien-1-ylidene]-(4-butylphenyl)-(2-ethylhexyl)azanium
SMILESCCCCc1ccc(N(CC(CC)CCCC)c2ccc(C3=C(O)/C(=C4/C=C/C(=[N+](/CC(CC)CCCC)c5ccc(CCCC)cc5)C=C4NC(=O)C4CCCC4)C3=O)c(NC(=O)C3CCCC3)c2)cc1
InChIInChI=1S/C64H86N4O4/c1-7-13-21-45(11-5)43-67(51-33-29-47(30-34-51)23-15-9-3)53-37-39-55(57(41-53)65-63(71)49-25-17-18-26-49)59-61(69)60(62(59)70)56-40-38-54(42-58(56)66-64(72)50-27-19-20-28-50)68(44-46(12-6)22-14-8-2)52-35-31-48(32-36-52)24-16-10-4/h29-42,45-46,49-50H,7-28,43-44H2,1-6H3,(H2,65,66,69,70,71,72)/p+1
InChIKeyJPDZKXYAHUCWDE-UHFFFAOYSA-O
XLogP15.77
TPSA101.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.42
LogP ≤ 515.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze [(4E)-4-[3-[4-[4-butyl-N-(2-ethylhexyl)anilino]-2-(cyclopentanecarbonylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(cyclopentanecarbonylamino)cyclohexa-2,5-dien-1-ylidene]-(4-butylphenyl)-(2-ethylhexyl)azanium with MolForge

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Related Compounds

[3-(2,2-dimethylpropanoylamino)-4-[3-[2-(2,2-dimethylpropanoylamino)-4-[N-(2-hexyldecyl)-4-methoxyanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hexyldecyl)-(4-methylphenyl)azanium
CID 176545601
[(4E)-3-(cyclopentanecarbonylamino)-4-[3-[2-(cyclopentanecarbonylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium
CID 166592153
[(4E)-3-(3-ethylheptanoylamino)-4-[3-[2-(3-ethylheptanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium
CID 140934740
[3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium
CID 157290007
[(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
[4-[2-hydroxy-3-[4-[4-methyl-N-(3,5,5-trimethylhexyl)anilino]-2-(octanoylamino)phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-(octanoylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)-(3,5,5-trimethylhexyl)azanium
CID 176545600
2-[4-[bis(2-ethylhexyl)amino]-2-(2,2-dimethylbutanoylamino)phenyl]-4-[4-bis(4-methylphenyl)azaniumylidene-2-(2,2-dimethylbutanoylamino)cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate
CID 169045390
(6Z)-3-[N-(2-ethylhexyl)-2,4-dimethylanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one
CID 155760792
4-[4-diphenylazaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(N-phenylanilino)phenyl]-3-oxocyclobuten-1-olate
CID 137295886
2-cyclopentyl-N-[5-(diethylamino)-2-[(3E)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]acetamide
CID 154595565
[(4E)-4-[2-hydroxy-3-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium
CID 137282369
[(4E)-4-[3-[4-(dinaphthalen-1-ylamino)-2-(2-ethylhexanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-1-ylphosphanium
CID 137296013

Frequently Asked Questions

What is the IUPAC name of [(4E)-4-[3-[4-[4-butyl-N-(2-ethylhexyl)anilino]-2-(cyclopentanecarbonylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(cyclopentanecarbonylamino)cyclohexa-2,5-dien-1-ylidene]-(4-butylphenyl)-(2-ethylhexyl)azanium?
The IUPAC name of [(4E)-4-[3-[4-[4-butyl-N-(2-ethylhexyl)anilino]-2-(cyclopentanecarbonylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(cyclopentanecarbonylamino)cyclohexa-2,5-dien-1-ylidene]-(4-butylphenyl)-(2-ethylhexyl)azanium (CID 170528925) is [(4E)-4-[3-[4-[4-butyl-N-(2-ethylhexyl)anilino]-2-(cyclopentanecarbonylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(cyclopentanecarbonylamino)cyclohexa-2,5-dien-1-ylidene]-(4-butylphenyl)-(2-ethylhexyl)azanium.
What is the SMILES notation for [(4E)-4-[3-[4-[4-butyl-N-(2-ethylhexyl)anilino]-2-(cyclopentanecarbonylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(cyclopentanecarbonylamino)cyclohexa-2,5-dien-1-ylidene]-(4-butylphenyl)-(2-ethylhexyl)azanium?
The canonical SMILES for [(4E)-4-[3-[4-[4-butyl-N-(2-ethylhexyl)anilino]-2-(cyclopentanecarbonylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(cyclopentanecarbonylamino)cyclohexa-2,5-dien-1-ylidene]-(4-butylphenyl)-(2-ethylhexyl)azanium is CCCCc1ccc(N(CC(CC)CCCC)c2ccc(C3=C(O)/C(=C4/C=C/C(=[N+](/CC(CC)CCCC)c5ccc(CCCC)cc5)C=C4NC(=O)C4CCCC4)C3=O)c(NC(=O)C3CCCC3)c2)cc1.
What is the InChIKey of [(4E)-4-[3-[4-[4-butyl-N-(2-ethylhexyl)anilino]-2-(cyclopentanecarbonylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(cyclopentanecarbonylamino)cyclohexa-2,5-dien-1-ylidene]-(4-butylphenyl)-(2-ethylhexyl)azanium?
The InChIKey is JPDZKXYAHUCWDE-UHFFFAOYSA-O. The full InChI is InChI=1S/C64H86N4O4/c1-7-13-21-45(11-5)43-67(51-33-29-47(30-34-51)23-15-9-3)53-37-39-55(57(41-53)65-63(71)49-25-17-18-26-49)59-61(69)60(62(59)70)56-40-38-54(42-58(56)66-64(72)50-27-19-20-28-50)68(44-46(12-6)22-14-8-2)52-35-31-48(32-36-52)24-16-10-4/h29-42,45-46,49-50H,7-28,43-44H2,1-6H3,(H2,65,66,69,70,71,72)/p+1.
What are the key properties of [(4E)-4-[3-[4-[4-butyl-N-(2-ethylhexyl)anilino]-2-(cyclopentanecarbonylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(cyclopentanecarbonylamino)cyclohexa-2,5-dien-1-ylidene]-(4-butylphenyl)-(2-ethylhexyl)azanium?
[(4E)-4-[3-[4-[4-butyl-N-(2-ethylhexyl)anilino]-2-(cyclopentanecarbonylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(cyclopentanecarbonylamino)cyclohexa-2,5-dien-1-ylidene]-(4-butylphenyl)-(2-ethylhexyl)azanium has a molecular weight of 976.42 g/mol, XLogP of 15.77, 26 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-butyl-N-(2-ethylhexyl)anilino]-2-(cyclopentanecarbonylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(cyclopentanecarbonylamino)cyclohexa-2,5-dien-1-ylidene]-(4-butylphenyl)-(2-ethylhexyl)azanium is sourced from PubChem (CID 170528925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).