[(4E)-3-hydroxy-4-[3-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]naphthalen-1-ylidene]-naphthalen-1-yl-phenylazanium

C53H37N2O3+ — CID 160508006

IUPAC[(4E)-3-hydroxy-4-[3-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]naphthalen-1-ylidene]-naphthalen-1-yl-phenylazanium
SMILESCC1=C(c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2O)C(=O)/C1=C1/C(O)=C/C(=[N+](/c2ccccc2)c2cccc3ccccc23)c2ccccc21
InChIInChI=1S/C53H36N2O3/c1-34-50(44-31-30-39(32-48(44)56)54(37-20-4-2-5-21-37)45-28-14-18-35-16-8-10-24-40(35)45)53(58)51(34)52-43-27-13-12-26-42(43)47(33-49(52)57)55(38-22-6-3-7-23-38)46-29-15-19-36-17-9-11-25-41(36)46/h2-33H,1H3,(H,56,57)/p+1
InChIKeyBAEHIERHNXCVIG-UHFFFAOYSA-O
MW749.89 g/mol
LogP12.76
Rot. Bonds6

About [(4E)-3-hydroxy-4-[3-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]naphthalen-1-ylidene]-naphthalen-1-yl-phenylazanium

[(4E)-3-hydroxy-4-[3-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]naphthalen-1-ylidene]-naphthalen-1-yl-phenylazanium (PubChem CID 160508006) has the molecular formula C53H37N2O3+ and a molecular weight of 749.89 g/mol. Its IUPAC name is [(4E)-3-hydroxy-4-[3-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]naphthalen-1-ylidene]-naphthalen-1-yl-phenylazanium.

Molecular Properties

Compound Name[(4E)-3-hydroxy-4-[3-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]naphthalen-1-ylidene]-naphthalen-1-yl-phenylazanium
PubChem CID160508006
Molecular FormulaC53H37N2O3+
Molecular Weight749.89 g/mol
Exact Mass749.28
IUPAC Name[(4E)-3-hydroxy-4-[3-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]naphthalen-1-ylidene]-naphthalen-1-yl-phenylazanium
SMILESCC1=C(c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2O)C(=O)/C1=C1/C(O)=C/C(=[N+](/c2ccccc2)c2cccc3ccccc23)c2ccccc21
InChIInChI=1S/C53H36N2O3/c1-34-50(44-31-30-39(32-48(44)56)54(37-20-4-2-5-21-37)45-28-14-18-35-16-8-10-24-40(35)45)53(58)51(34)52-43-27-13-12-26-42(43)47(33-49(52)57)55(38-22-6-3-7-23-38)46-29-15-19-36-17-9-11-25-41(36)46/h2-33H,1H3,(H,56,57)/p+1
InChIKeyBAEHIERHNXCVIG-UHFFFAOYSA-O
XLogP12.76
TPSA63.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.89
LogP ≤ 512.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-3-hydroxy-4-[3-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-naphthalen-1-yl-phenylazanium
CID 165043219
[3-hydroxy-4-[2-hydroxy-3-[2-hydroxy-4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-N-naphthalen-1-ylanilino]phenyl]-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-naphthalen-1-yl-phenylazanium
CID 158930758
2-[[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]methylidene]indene-1,3-dione
CID 175154883
3-hydroxy-4-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]cyclobut-3-ene-1,2-dione
CID 155377409
3-N,3-N-dimethyl-1-N-naphthalen-1-yl-1-N,4-diphenylbenzene-1,3-diamine;methane
CID 174429724
tert-butyl-[4-[3-[4-[tert-butyl(naphthalen-1-yl)amino]-2,6-dihydroxyphenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-naphthalen-1-ylazanium
CID 157414256
N-[4-[2-methyl-4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 123965706
1-N,4-N-dinaphthalen-1-yl-4-N-[4-[N-naphthalen-1-yl-4-(N-naphthalen-1-ylanilino)anilino]phenyl]-1-N-phenylbenzene-1,4-diamine
CID 87744556
N,N-bis(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine;1-N,1-N-diphenyl-4-N,4-N-bis[4-(N-phenylanilino)phenyl]benzene-1,4-diamine;4-N-naphthalen-1-yl-1-N,1-N-bis[4-(N-naphthalen-1-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine;2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis-phenyl-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 159694712
1-N-(9,9-dimethylfluoren-2-yl)-4-N-naphthalen-1-yl-4-N-[4-[N-naphthalen-1-yl-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-1-N-phenylbenzene-1,4-diamine
CID 59025130
N-(3,4-dimethylphenyl)-N-phenylnaphthalen-1-amine
CID 123561846
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine
CID 58983323

Frequently Asked Questions

What is the IUPAC name of [(4E)-3-hydroxy-4-[3-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]naphthalen-1-ylidene]-naphthalen-1-yl-phenylazanium?
The IUPAC name of [(4E)-3-hydroxy-4-[3-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]naphthalen-1-ylidene]-naphthalen-1-yl-phenylazanium (CID 160508006) is [(4E)-3-hydroxy-4-[3-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]naphthalen-1-ylidene]-naphthalen-1-yl-phenylazanium.
What is the SMILES notation for [(4E)-3-hydroxy-4-[3-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]naphthalen-1-ylidene]-naphthalen-1-yl-phenylazanium?
The canonical SMILES for [(4E)-3-hydroxy-4-[3-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]naphthalen-1-ylidene]-naphthalen-1-yl-phenylazanium is CC1=C(c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2O)C(=O)/C1=C1/C(O)=C/C(=[N+](/c2ccccc2)c2cccc3ccccc23)c2ccccc21.
What is the InChIKey of [(4E)-3-hydroxy-4-[3-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]naphthalen-1-ylidene]-naphthalen-1-yl-phenylazanium?
The InChIKey is BAEHIERHNXCVIG-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H36N2O3/c1-34-50(44-31-30-39(32-48(44)56)54(37-20-4-2-5-21-37)45-28-14-18-35-16-8-10-24-40(35)45)53(58)51(34)52-43-27-13-12-26-42(43)47(33-49(52)57)55(38-22-6-3-7-23-38)46-29-15-19-36-17-9-11-25-41(36)46/h2-33H,1H3,(H,56,57)/p+1.
What are the key properties of [(4E)-3-hydroxy-4-[3-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]naphthalen-1-ylidene]-naphthalen-1-yl-phenylazanium?
[(4E)-3-hydroxy-4-[3-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]naphthalen-1-ylidene]-naphthalen-1-yl-phenylazanium has a molecular weight of 749.89 g/mol, XLogP of 12.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-3-hydroxy-4-[3-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]naphthalen-1-ylidene]-naphthalen-1-yl-phenylazanium is sourced from PubChem (CID 160508006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).