4-[4-(N-benzyl-2,4-dimethylanilino)cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-benzyl-2,4-dimethylanilino)phenyl]-3-hydroxycyclobut-2-en-1-one

C46H42N2O2 — CID 166057766

IUPAC4-[4-(N-benzyl-2,4-dimethylanilino)cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-benzyl-2,4-dimethylanilino)phenyl]-3-hydroxycyclobut-2-en-1-one
SMILESCc1ccc(N(Cc2ccccc2)c2ccc(C3=C(O)C(=C4C=CC(N(Cc5ccccc5)c5ccc(C)cc5C)C=C4)C3=O)cc2)c(C)c1
InChIInChI=1S/C46H42N2O2/c1-31-15-25-41(33(3)27-31)47(29-35-11-7-5-8-12-35)39-21-17-37(18-22-39)43-45(49)44(46(43)50)38-19-23-40(24-20-38)48(30-36-13-9-6-10-14-36)42-26-16-32(2)28-34(42)4/h5-28,39,49H,29-30H2,1-4H3/b43-37-
InChIKeyYISWYXHRVSWVOF-KRVRMENKSA-N
MW654.85 g/mol
LogP10.61
Rot. Bonds9

About 4-[4-(N-benzyl-2,4-dimethylanilino)cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-benzyl-2,4-dimethylanilino)phenyl]-3-hydroxycyclobut-2-en-1-one

4-[4-(N-benzyl-2,4-dimethylanilino)cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-benzyl-2,4-dimethylanilino)phenyl]-3-hydroxycyclobut-2-en-1-one (PubChem CID 166057766) has the molecular formula C46H42N2O2 and a molecular weight of 654.85 g/mol. Its IUPAC name is 4-[4-(N-benzyl-2,4-dimethylanilino)cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-benzyl-2,4-dimethylanilino)phenyl]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-[4-(N-benzyl-2,4-dimethylanilino)cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-benzyl-2,4-dimethylanilino)phenyl]-3-hydroxycyclobut-2-en-1-one
PubChem CID166057766
Molecular FormulaC46H42N2O2
Molecular Weight654.85 g/mol
Exact Mass654.32
IUPAC Name4-[4-(N-benzyl-2,4-dimethylanilino)cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-benzyl-2,4-dimethylanilino)phenyl]-3-hydroxycyclobut-2-en-1-one
SMILESCc1ccc(N(Cc2ccccc2)c2ccc(C3=C(O)C(=C4C=CC(N(Cc5ccccc5)c5ccc(C)cc5C)C=C4)C3=O)cc2)c(C)c1
InChIInChI=1S/C46H42N2O2/c1-31-15-25-41(33(3)27-31)47(29-35-11-7-5-8-12-35)39-21-17-37(18-22-39)43-45(49)44(46(43)50)38-19-23-40(24-20-38)48(30-36-13-9-6-10-14-36)42-26-16-32(2)28-34(42)4/h5-28,39,49H,29-30H2,1-4H3/b43-37-
InChIKeyYISWYXHRVSWVOF-KRVRMENKSA-N
XLogP10.61
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.85
LogP ≤ 510.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-hydroxycyclobut-2-en-1-one
CID 147355520
2,4-dimethyl-N-[(4-methylphenyl)methyl]-N-phenylaniline
CID 142315588
(2,4-dimethylphenyl)-(2-ethylhexyl)-[4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 134386028
(2,4-dimethylphenyl)-hexan-3-yl-[4-[3-[4-(N-hexan-3-yl-2,4-dimethylanilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 142310201
2-(cyclohexylcarbamoyloxy)ethyl-[4-[3-[4-[N-[2-(cyclohexylcarbamoyloxy)ethyl]-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium
CID 142298227
[4-[3-[4-[2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)butyl]anilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)butyl]azanium
CID 153489614
4-[4-[(2,4-dimethylphenyl)-[(3,4-dimethylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-[(3,4-dimethylphenyl)methyl]-2,4-dimethylanilino]phenyl]-3-oxocyclobuten-1-olate;3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone
CID 161278150
N-(2,2-diphenylethyl)-N-[4-[4-[4-[N-(2,2-diphenylethyl)-2,4-dimethylanilino]phenyl]phenyl]phenyl]-2,4-dimethylaniline
CID 130387749
2-[4-[2,4-dimethyl-N-[(3-methylphenyl)methyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone
CID 158743580
3-carboxypropyl-[4-[3-[4-(2,4-dimethyl-N-pent-4-enylanilino)-2-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium
CID 155054998
2,4-dimethyl-N-[4-(4-methylphenyl)phenyl]-N-propan-2-ylaniline
CID 138572544
3-[benzyl(methyl)amino]-1-(2,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561826

Frequently Asked Questions

What is the IUPAC name of 4-[4-(N-benzyl-2,4-dimethylanilino)cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-benzyl-2,4-dimethylanilino)phenyl]-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of 4-[4-(N-benzyl-2,4-dimethylanilino)cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-benzyl-2,4-dimethylanilino)phenyl]-3-hydroxycyclobut-2-en-1-one (CID 166057766) is 4-[4-(N-benzyl-2,4-dimethylanilino)cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-benzyl-2,4-dimethylanilino)phenyl]-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for 4-[4-(N-benzyl-2,4-dimethylanilino)cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-benzyl-2,4-dimethylanilino)phenyl]-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for 4-[4-(N-benzyl-2,4-dimethylanilino)cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-benzyl-2,4-dimethylanilino)phenyl]-3-hydroxycyclobut-2-en-1-one is Cc1ccc(N(Cc2ccccc2)c2ccc(C3=C(O)C(=C4C=CC(N(Cc5ccccc5)c5ccc(C)cc5C)C=C4)C3=O)cc2)c(C)c1.
What is the InChIKey of 4-[4-(N-benzyl-2,4-dimethylanilino)cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-benzyl-2,4-dimethylanilino)phenyl]-3-hydroxycyclobut-2-en-1-one?
The InChIKey is YISWYXHRVSWVOF-KRVRMENKSA-N. The full InChI is InChI=1S/C46H42N2O2/c1-31-15-25-41(33(3)27-31)47(29-35-11-7-5-8-12-35)39-21-17-37(18-22-39)43-45(49)44(46(43)50)38-19-23-40(24-20-38)48(30-36-13-9-6-10-14-36)42-26-16-32(2)28-34(42)4/h5-28,39,49H,29-30H2,1-4H3/b43-37-.
What are the key properties of 4-[4-(N-benzyl-2,4-dimethylanilino)cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-benzyl-2,4-dimethylanilino)phenyl]-3-hydroxycyclobut-2-en-1-one?
4-[4-(N-benzyl-2,4-dimethylanilino)cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-benzyl-2,4-dimethylanilino)phenyl]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 654.85 g/mol, XLogP of 10.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(N-benzyl-2,4-dimethylanilino)cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-benzyl-2,4-dimethylanilino)phenyl]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 166057766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).