[(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

C49H35N2O3+ — CID 165043219

IUPAC[(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
SMILESCC1=C(c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2O)C(=O)/C1=C1\C=C/C(=[N+](/c2ccccc2)c2cccc3ccccc23)C=C1O
InChIInChI=1S/C49H34N2O3/c1-32-47(41-28-26-37(30-45(41)52)50(35-18-4-2-5-19-35)43-24-12-16-33-14-8-10-22-39(33)43)49(54)48(32)42-29-27-38(31-46(42)53)51(36-20-6-3-7-21-36)44-25-13-17-34-15-9-11-23-40(34)44/h2-31H,1H3,(H,52,53)/p+1
InChIKeyOLZVDBQYSPGCKN-UHFFFAOYSA-O
MW699.83 g/mol
LogP11.81
Rot. Bonds6

About [(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

[(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 (PubChem CID 165043219) has the molecular formula C49H35N2O3+ and a molecular weight of 699.83 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]cyclohexa-2,5-dien-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]cyclohexa-2,5-dien-1-ylidene]-naphthalen-1-yl-phenylazanium
PubChem CID165043219
Molecular FormulaC49H35N2O3+
Molecular Weight699.83 g/mol
Exact Mass699.26
IUPAC Name[(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
SMILESCC1=C(c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2O)C(=O)/C1=C1\C=C/C(=[N+](/c2ccccc2)c2cccc3ccccc23)C=C1O
InChIInChI=1S/C49H34N2O3/c1-32-47(41-28-26-37(30-45(41)52)50(35-18-4-2-5-19-35)43-24-12-16-33-14-8-10-22-39(33)43)49(54)48(32)42-29-27-38(31-46(42)53)51(36-20-6-3-7-21-36)44-25-13-17-34-15-9-11-23-40(34)44/h2-31H,1H3,(H,52,53)/p+1
InChIKeyOLZVDBQYSPGCKN-UHFFFAOYSA-O
XLogP11.81
TPSA63.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.83
LogP ≤ 511.81
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]naphthalen-1-ylidene]-naphthalen-1-yl-phenylazanium
CID 160508006
[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
3-hydroxy-4-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]cyclobut-3-ene-1,2-dione
CID 155377409
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
2-[[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]methylidene]indene-1,3-dione
CID 175154883
3-N,3-N-dimethyl-1-N-naphthalen-1-yl-1-N,4-diphenylbenzene-1,3-diamine;methane
CID 174429724
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-(3,4-dimethylphenyl)-N-phenylnaphthalen-1-amine
CID 123561846
6,6,12,12-tetramethyl-2-N,2-N,8-N,8-N-tetrakis[4-(N-naphthalen-1-ylanilino)phenyl]indeno[1,2-b]fluorene-2,8-diamine
CID 59801002
N,N-diphenylaniline;N,N-diphenylnaphthalen-1-amine;N,N-diphenylnaphthalen-2-amine;ethane;N-naphthalen-1-yl-N-phenylnaphthalen-1-amine;N-naphthalen-1-yl-N-phenylnaphthalen-2-amine;N-naphthalen-2-yl-N-phenylnaphthalen-2-amine
CID 161430896
1-N-[4-[4-(N-naphthalen-1-ylanilino)-N-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]-1-N,4-N,4-N-tris[4-(N-naphthalen-1-ylanilino)phenyl]benzene-1,4-diamine
CID 122607218

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]cyclohexa-2,5-dien-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]cyclohexa-2,5-dien-1-ylidene]-naphthalen-1-yl-phenylazanium (CID 165043219) is [(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.
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]cyclohexa-2,5-dien-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]cyclohexa-2,5-dien-1-ylidene]-naphthalen-1-yl-phenylazanium is CC1=C(c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2O)C(=O)/C1=C1\C=C/C(=[N+](/c2ccccc2)c2cccc3ccccc23)C=C1O.
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]cyclohexa-2,5-dien-1-ylidene]-naphthalen-1-yl-phenylazanium?
The InChIKey is OLZVDBQYSPGCKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H34N2O3/c1-32-47(41-28-26-37(30-45(41)52)50(35-18-4-2-5-19-35)43-24-12-16-33-14-8-10-22-39(33)43)49(54)48(32)42-29-27-38(31-46(42)53)51(36-20-6-3-7-21-36)44-25-13-17-34-15-9-11-23-40(34)44/h2-31H,1H3,(H,52,53)/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]cyclohexa-2,5-dien-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]cyclohexa-2,5-dien-1-ylidene]-naphthalen-1-yl-phenylazanium has a molecular weight of 699.83 g/mol, XLogP of 11.81, 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]cyclohexa-2,5-dien-1-ylidene]-naphthalen-1-yl-phenylazanium is sourced from PubChem (CID 165043219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).