(4E)-4-[2-benzamido-4-bis(4-methylphenyl)azaniumylidenenaphthalen-1-ylidene]-2-[2-benzamido-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate

C62H48N4O4 — CID 167339487

IUPAC(4E)-4-[2-benzamido-4-bis(4-methylphenyl)azaniumylidenenaphthalen-1-ylidene]-2-[2-benzamido-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(C3=C([O-])/C(=C4\C(NC(=O)c5ccccc5)=CC(=[N+](c5ccc(C)cc5)c5ccc(C)cc5)c5ccccc54)C3=O)c(NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C62H48N4O4/c1-39-19-27-45(28-20-39)65(46-29-21-40(2)22-30-46)49-35-36-52(53(37-49)63-61(69)43-13-7-5-8-14-43)57-59(67)58(60(57)68)56-51-18-12-11-17-50(51)55(38-54(56)64-62(70)44-15-9-6-10-16-44)66(47-31-23-41(3)24-32-47)48-33-25-42(4)26-34-48/h5-38H,1-4H3,(H2,63,64,67,68,69,70)
InChIKeyJFFKMFFSLXXJPG-UHFFFAOYSA-N
MW913.09 g/mol
LogP12.40
Rot. Bonds10

About (4E)-4-[2-benzamido-4-bis(4-methylphenyl)azaniumylidenenaphthalen-1-ylidene]-2-[2-benzamido-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate

(4E)-4-[2-benzamido-4-bis(4-methylphenyl)azaniumylidenenaphthalen-1-ylidene]-2-[2-benzamido-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate (PubChem CID 167339487) has the molecular formula C62H48N4O4 and a molecular weight of 913.09 g/mol. Its IUPAC name is (4E)-4-[2-benzamido-4-bis(4-methylphenyl)azaniumylidenenaphthalen-1-ylidene]-2-[2-benzamido-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4E)-4-[2-benzamido-4-bis(4-methylphenyl)azaniumylidenenaphthalen-1-ylidene]-2-[2-benzamido-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate
PubChem CID167339487
Molecular FormulaC62H48N4O4
Molecular Weight913.09 g/mol
Exact Mass912.37
IUPAC Name(4E)-4-[2-benzamido-4-bis(4-methylphenyl)azaniumylidenenaphthalen-1-ylidene]-2-[2-benzamido-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(C3=C([O-])/C(=C4\C(NC(=O)c5ccccc5)=CC(=[N+](c5ccc(C)cc5)c5ccc(C)cc5)c5ccccc54)C3=O)c(NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C62H48N4O4/c1-39-19-27-45(28-20-39)65(46-29-21-40(2)22-30-46)49-35-36-52(53(37-49)63-61(69)43-13-7-5-8-14-43)57-59(67)58(60(57)68)56-51-18-12-11-17-50(51)55(38-54(56)64-62(70)44-15-9-6-10-16-44)66(47-31-23-41(3)24-32-47)48-33-25-42(4)26-34-48/h5-38H,1-4H3,(H2,63,64,67,68,69,70)
InChIKeyJFFKMFFSLXXJPG-UHFFFAOYSA-N
XLogP12.40
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.09
LogP ≤ 512.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(4E)-4-[4-diphenylazaniumylidene-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]cyclohexa-2,5-dien-1-ylidene]-3-oxo-2-[2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-4-(N-phenylanilino)phenyl]cyclobuten-1-olate
CID 153489095
(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)-4-[3-benzamido-6-bis(4-methylphenyl)azaniumylidenenaphthalen-2-ylidene]-2-[3-benzamido-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-3-oxocyclobuten-1-olate;4-[4-bis(4-methylphenyl)azaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene]-2-[2-hydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;2-[4-(dinaphthalen-2-ylamino)-2,6-dihydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate
CID 167554394
(4E)-4-[4-[(2,4-dimethylphenyl)-(2-ethylbutyl)azaniumylidene]-2-[(4-methylbenzoyl)amino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylbutyl)-2,4-dimethylanilino]-2-[(4-methylbenzoyl)amino]phenyl]-3-oxocyclobuten-1-olate
CID 169045402
[(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
5-(2-benzamido-4-methylphenyl)furan-2-carboxylic acid
CID 91688574
[(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
N-(2-ethyl-4-methylphenyl)benzamide
CID 174323635
[2-benzoyl-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]-phenylmethanone
CID 58084722
N-(7-bromo-9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-4-methylbenzamide
CID 23400792
3-[(4-methylbenzoyl)amino]naphthalene-2-carboxylic acid
CID 16773490
[3-[3-(4-methyl-N-(4-methylphenyl)anilino)benzoyl]phenyl]-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanone
CID 58084709

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[2-benzamido-4-bis(4-methylphenyl)azaniumylidenenaphthalen-1-ylidene]-2-[2-benzamido-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate?
The IUPAC name of (4E)-4-[2-benzamido-4-bis(4-methylphenyl)azaniumylidenenaphthalen-1-ylidene]-2-[2-benzamido-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate (CID 167339487) is (4E)-4-[2-benzamido-4-bis(4-methylphenyl)azaniumylidenenaphthalen-1-ylidene]-2-[2-benzamido-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4E)-4-[2-benzamido-4-bis(4-methylphenyl)azaniumylidenenaphthalen-1-ylidene]-2-[2-benzamido-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate?
The canonical SMILES for (4E)-4-[2-benzamido-4-bis(4-methylphenyl)azaniumylidenenaphthalen-1-ylidene]-2-[2-benzamido-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate is Cc1ccc(N(c2ccc(C)cc2)c2ccc(C3=C([O-])/C(=C4\C(NC(=O)c5ccccc5)=CC(=[N+](c5ccc(C)cc5)c5ccc(C)cc5)c5ccccc54)C3=O)c(NC(=O)c3ccccc3)c2)cc1.
What is the InChIKey of (4E)-4-[2-benzamido-4-bis(4-methylphenyl)azaniumylidenenaphthalen-1-ylidene]-2-[2-benzamido-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate?
The InChIKey is JFFKMFFSLXXJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H48N4O4/c1-39-19-27-45(28-20-39)65(46-29-21-40(2)22-30-46)49-35-36-52(53(37-49)63-61(69)43-13-7-5-8-14-43)57-59(67)58(60(57)68)56-51-18-12-11-17-50(51)55(38-54(56)64-62(70)44-15-9-6-10-16-44)66(47-31-23-41(3)24-32-47)48-33-25-42(4)26-34-48/h5-38H,1-4H3,(H2,63,64,67,68,69,70).
What are the key properties of (4E)-4-[2-benzamido-4-bis(4-methylphenyl)azaniumylidenenaphthalen-1-ylidene]-2-[2-benzamido-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate?
(4E)-4-[2-benzamido-4-bis(4-methylphenyl)azaniumylidenenaphthalen-1-ylidene]-2-[2-benzamido-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate has a molecular weight of 913.09 g/mol, XLogP of 12.40, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[2-benzamido-4-bis(4-methylphenyl)azaniumylidenenaphthalen-1-ylidene]-2-[2-benzamido-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 167339487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).