[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

C54H41N2O7+ — CID 158930758

IUPAC[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
SMILESC=C(C)C(=O)OCCOc1ccc(N(c2ccc(C3=C(O)C(=C4C=C/C(=[N+](/c5ccccc5)c5cccc6ccccc56)C=C4O)C3=O)c(O)c2)c2cccc3ccccc23)cc1
InChIInChI=1S/C54H40N2O7/c1-34(2)54(61)63-31-30-62-41-26-22-38(23-27-41)56(47-21-11-15-36-13-7-9-19-43(36)47)40-25-29-45(49(58)33-40)51-52(59)50(53(51)60)44-28-24-39(32-48(44)57)55(37-16-4-3-5-17-37)46-20-10-14-35-12-6-8-18-42(35)46/h3-29,32-33H,1,30-31H2,2H3,(H2,57,58,59,60)/p+1
InChIKeyBBCQCMYEOXQPSM-UHFFFAOYSA-O
MW829.93 g/mol
LogP11.80
Rot. Bonds11

About [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

[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 (PubChem CID 158930758) has the molecular formula C54H41N2O7+ and a molecular weight of 829.93 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID158930758
Molecular FormulaC54H41N2O7+
Molecular Weight829.93 g/mol
Exact Mass829.29
IUPAC Name[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
SMILESC=C(C)C(=O)OCCOc1ccc(N(c2ccc(C3=C(O)C(=C4C=C/C(=[N+](/c5ccccc5)c5cccc6ccccc56)C=C4O)C3=O)c(O)c2)c2cccc3ccccc23)cc1
InChIInChI=1S/C54H40N2O7/c1-34(2)54(61)63-31-30-62-41-26-22-38(23-27-41)56(47-21-11-15-36-13-7-9-19-43(36)47)40-25-29-45(49(58)33-40)51-52(59)50(53(51)60)44-28-24-39(32-48(44)57)55(37-16-4-3-5-17-37)46-20-10-14-35-12-6-8-18-42(35)46/h3-29,32-33H,1,30-31H2,2H3,(H2,57,58,59,60)/p+1
InChIKeyBBCQCMYEOXQPSM-UHFFFAOYSA-O
XLogP11.80
TPSA119.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.93
LogP ≤ 511.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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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
butanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanoate;2-[2-hydroxy-4-(N-naphthalen-1-yl-4-pentoxyanilino)phenyl]-4-[2-hydroxy-4-[naphthalen-1-yl(phenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;[3-(3-methylsulfanylpropanoyloxy)-2-[[3-(3-methylsulfanylpropanoyloxy)-2,2-bis(3-methylsulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-methylsulfanylpropanoyloxymethyl)propyl] 3-methylsulfanylpropanoate
CID 159159278
[(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
N-[4-[4-(4-ethenyl-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-phenylaniline;N-[4-[4-(4-ethenyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(4-ethenylphenyl)naphthalen-1-amine;2-[3-(N-[4-(N-[3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]anilino)phenyl]anilino)phenyl]ethyl 2-methylprop-2-enoate
CID 162000453
3-hydroxy-4-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]cyclobut-3-ene-1,2-dione
CID 155377409
2-[4-(3-fluoro-4-phenylphenyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 67641327
3-N,3-N-dimethyl-1-N-naphthalen-1-yl-1-N,4-diphenylbenzene-1,3-diamine;methane
CID 174429724
2-[[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]methylidene]indene-1,3-dione
CID 175154883
2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]sulfonylphenoxy]ethyl 2-methylprop-2-enoate
CID 22239251
ethyl-[4-[3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[2-(2-hydroxyethoxy)ethyl]azanium
CID 78001449
[4-[4-[4-(4-dibenzothiophen-4-yl-N-naphthalen-1-ylanilino)phenyl]-N-naphthalen-1-ylanilino]phenyl] 2-methylprop-2-enoate
CID 58058807
9,9-dimethyl-2-N,2-N,7-N,7-N-tetrakis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]fluorene-2,7-diamine
CID 58403161

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C)C(=O)OCCOc1ccc(N(c2ccc(C3=C(O)C(=C4C=C/C(=[N+](/c5ccccc5)c5cccc6ccccc56)C=C4O)C3=O)c(O)c2)c2cccc3ccccc23)cc1.
What is the InChIKey of [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?
The InChIKey is BBCQCMYEOXQPSM-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H40N2O7/c1-34(2)54(61)63-31-30-62-41-26-22-38(23-27-41)56(47-21-11-15-36-13-7-9-19-43(36)47)40-25-29-45(49(58)33-40)51-52(59)50(53(51)60)44-28-24-39(32-48(44)57)55(37-16-4-3-5-17-37)46-20-10-14-35-12-6-8-18-42(35)46/h3-29,32-33H,1,30-31H2,2H3,(H2,57,58,59,60)/p+1.
What are the key properties of [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?
[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 has a molecular weight of 829.93 g/mol, XLogP of 11.80, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 158930758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).