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

C58H78N4O4 — CID 169045390

IUPAC2-[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
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1ccc(C2=C([O-])C(=C3C=CC(=[N+](c4ccc(C)cc4)c4ccc(C)cc4)C=C3NC(=O)C(C)(C)CC)C2=O)c(NC(=O)C(C)(C)CC)c1
InChIInChI=1S/C58H78N4O4/c1-13-19-21-41(15-3)37-61(38-42(16-4)22-20-14-2)45-31-33-47(49(35-45)59-55(65)57(9,10)17-5)51-53(63)52(54(51)64)48-34-32-46(36-50(48)60-56(66)58(11,12)18-6)62(43-27-23-39(7)24-28-43)44-29-25-40(8)26-30-44/h23-36,41-42H,13-22,37-38H2,1-12H3,(H2,59,60,63,64,65,66)
InChIKeyITMPTPJYIGPAJQ-UHFFFAOYSA-N
MW895.29 g/mol
LogP12.85
Rot. Bonds22

About 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

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 (PubChem CID 169045390) has the molecular formula C58H78N4O4 and a molecular weight of 895.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID169045390
Molecular FormulaC58H78N4O4
Molecular Weight895.29 g/mol
Exact Mass894.60
IUPAC Name2-[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
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1ccc(C2=C([O-])C(=C3C=CC(=[N+](c4ccc(C)cc4)c4ccc(C)cc4)C=C3NC(=O)C(C)(C)CC)C2=O)c(NC(=O)C(C)(C)CC)c1
InChIInChI=1S/C58H78N4O4/c1-13-19-21-41(15-3)37-61(38-42(16-4)22-20-14-2)45-31-33-47(49(35-45)59-55(65)57(9,10)17-5)51-53(63)52(54(51)64)48-34-32-46(36-50(48)60-56(66)58(11,12)18-6)62(43-27-23-39(7)24-28-43)44-29-25-40(8)26-30-44/h23-36,41-42H,13-22,37-38H2,1-12H3,(H2,59,60,63,64,65,66)
InChIKeyITMPTPJYIGPAJQ-UHFFFAOYSA-N
XLogP12.85
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.29
LogP ≤ 512.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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 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 with MolForge

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Related Compounds

[(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
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
(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-sulfanylidenecyclobutene-1-thiolate
CID 137282401
[(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
N-[5-[bis(2-ethylhexyl)amino]-2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-2,2-dimethylbutanamide
CID 169045315
(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-[(4-methylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-2-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(4-methylphenyl)sulfonylamino]phenyl]-3-oxocyclobuten-1-olate
CID 137282364
[(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
[(4Z)-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 169309071
[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
[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
[4-[3-[4-(dinaphthalen-2-ylamino)-2-[3-(2-ethylhexoxycarbonylamino)propanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-[3-(2-ethylhexoxycarbonylamino)propanoylamino]cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-2-ylazanium
CID 176540321

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(CC)CN(CC(CC)CCCC)c1ccc(C2=C([O-])C(=C3C=CC(=[N+](c4ccc(C)cc4)c4ccc(C)cc4)C=C3NC(=O)C(C)(C)CC)C2=O)c(NC(=O)C(C)(C)CC)c1.
What is the InChIKey of 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?
The InChIKey is ITMPTPJYIGPAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H78N4O4/c1-13-19-21-41(15-3)37-61(38-42(16-4)22-20-14-2)45-31-33-47(49(35-45)59-55(65)57(9,10)17-5)51-53(63)52(54(51)64)48-34-32-46(36-50(48)60-56(66)58(11,12)18-6)62(43-27-23-39(7)24-28-43)44-29-25-40(8)26-30-44/h23-36,41-42H,13-22,37-38H2,1-12H3,(H2,59,60,63,64,65,66).
What are the key properties of 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?
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 has a molecular weight of 895.29 g/mol, XLogP of 12.85, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169045390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).