copper;benzene-1,2-dithiolate;4-[[(5E)-3-[N-(4-hydroxyphenyl)-C-methylcarbonimidoyl]-6-phenylhexa-3,5-dien-2-ylidene]amino]phenol

C32H28CuN2O2S2 — CID 50908659

IUPACcopper;benzene-1,2-dithiolate;4-[[(5E)-3-[N-(4-hydroxyphenyl)-C-methylcarbonimidoyl]-6-phenylhexa-3,5-dien-2-ylidene]amino]phenol
SMILESC/C(=N\c1ccc(O)cc1)C(=C/C=C/c1ccccc1)/C(C)=N/c1ccc(O)cc1.[Cu+2].[S-]c1ccccc1[S-]
InChIInChI=1S/C26H24N2O2.C6H6S2.Cu/c1-19(27-22-11-15-24(29)16-12-22)26(10-6-9-21-7-4-3-5-8-21)20(2)28-23-13-17-25(30)18-14-23;7-5-3-1-2-4-6(5)8;/h3-18,29-30H,1-2H3;1-4,7-8H;/q;;+2/p-2/b9-6+,27-19+,28-20+;;
InChIKeyISJBLXXATLIBDD-NCYANYKZSA-L
MW600.27 g/mol
LogP8.12
Rot. Bonds6

About copper;benzene-1,2-dithiolate;4-[[(5E)-3-[N-(4-hydroxyphenyl)-C-methylcarbonimidoyl]-6-phenylhexa-3,5-dien-2-ylidene]amino]phenol

copper;benzene-1,2-dithiolate;4-[[(5E)-3-[N-(4-hydroxyphenyl)-C-methylcarbonimidoyl]-6-phenylhexa-3,5-dien-2-ylidene]amino]phenol (PubChem CID 50908659) has the molecular formula C32H28CuN2O2S2 and a molecular weight of 600.27 g/mol. Its IUPAC name is copper;benzene-1,2-dithiolate;4-[[(5E)-3-[N-(4-hydroxyphenyl)-C-methylcarbonimidoyl]-6-phenylhexa-3,5-dien-2-ylidene]amino]phenol.

Molecular Properties

Compound Namecopper;benzene-1,2-dithiolate;4-[[(5E)-3-[N-(4-hydroxyphenyl)-C-methylcarbonimidoyl]-6-phenylhexa-3,5-dien-2-ylidene]amino]phenol
PubChem CID50908659
Molecular FormulaC32H28CuN2O2S2
Molecular Weight600.27 g/mol
Exact Mass599.09
IUPAC Namecopper;benzene-1,2-dithiolate;4-[[(5E)-3-[N-(4-hydroxyphenyl)-C-methylcarbonimidoyl]-6-phenylhexa-3,5-dien-2-ylidene]amino]phenol
SMILESC/C(=N\c1ccc(O)cc1)C(=C/C=C/c1ccccc1)/C(C)=N/c1ccc(O)cc1.[Cu+2].[S-]c1ccccc1[S-]
InChIInChI=1S/C26H24N2O2.C6H6S2.Cu/c1-19(27-22-11-15-24(29)16-12-22)26(10-6-9-21-7-4-3-5-8-21)20(2)28-23-13-17-25(30)18-14-23;7-5-3-1-2-4-6(5)8;/h3-18,29-30H,1-2H3;1-4,7-8H;/q;;+2/p-2/b9-6+,27-19+,28-20+;;
InChIKeyISJBLXXATLIBDD-NCYANYKZSA-L
XLogP8.12
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.27
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

4-(5-phenylpenta-2,4-dien-2-yl)phenol
CID 87425286
4-methylpenta-1,3-dienylbenzene
CID 3614395
4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenol
CID 52942315
4-(2-phenylethenyl)phenol
CID 157400568
(3-methyl-6-phenylhexa-1,3,5-trienyl)benzene
CID 618811
(E)-N,4-diphenylbut-3-en-2-imine
CID 5382915
phenol;(E)-3-phenylprop-2-enal
CID 159568112
2-N,3-N-diphenylbutane-2,3-diimine;dihydrochloride
CID 172723144
4-[N-(4-hydroxyphenyl)-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]anilino]phenol
CID 59460181
(5-chloro-4-methylpenta-1,3-dienyl)benzene
CID 79323612
ethane-1,2-diol;bis(2-methyl-5-phenylpenta-2,4-dienoic acid)
CID 173388438
3-phenyliminobutan-2-one
CID 12823040

Frequently Asked Questions

What is the IUPAC name of copper;benzene-1,2-dithiolate;4-[[(5E)-3-[N-(4-hydroxyphenyl)-C-methylcarbonimidoyl]-6-phenylhexa-3,5-dien-2-ylidene]amino]phenol?
The IUPAC name of copper;benzene-1,2-dithiolate;4-[[(5E)-3-[N-(4-hydroxyphenyl)-C-methylcarbonimidoyl]-6-phenylhexa-3,5-dien-2-ylidene]amino]phenol (CID 50908659) is copper;benzene-1,2-dithiolate;4-[[(5E)-3-[N-(4-hydroxyphenyl)-C-methylcarbonimidoyl]-6-phenylhexa-3,5-dien-2-ylidene]amino]phenol.
What is the SMILES notation for copper;benzene-1,2-dithiolate;4-[[(5E)-3-[N-(4-hydroxyphenyl)-C-methylcarbonimidoyl]-6-phenylhexa-3,5-dien-2-ylidene]amino]phenol?
The canonical SMILES for copper;benzene-1,2-dithiolate;4-[[(5E)-3-[N-(4-hydroxyphenyl)-C-methylcarbonimidoyl]-6-phenylhexa-3,5-dien-2-ylidene]amino]phenol is C/C(=N\c1ccc(O)cc1)C(=C/C=C/c1ccccc1)/C(C)=N/c1ccc(O)cc1.[Cu+2].[S-]c1ccccc1[S-].
What is the InChIKey of copper;benzene-1,2-dithiolate;4-[[(5E)-3-[N-(4-hydroxyphenyl)-C-methylcarbonimidoyl]-6-phenylhexa-3,5-dien-2-ylidene]amino]phenol?
The InChIKey is ISJBLXXATLIBDD-NCYANYKZSA-L. The full InChI is InChI=1S/C26H24N2O2.C6H6S2.Cu/c1-19(27-22-11-15-24(29)16-12-22)26(10-6-9-21-7-4-3-5-8-21)20(2)28-23-13-17-25(30)18-14-23;7-5-3-1-2-4-6(5)8;/h3-18,29-30H,1-2H3;1-4,7-8H;/q;;+2/p-2/b9-6+,27-19+,28-20+;;.
What are the key properties of copper;benzene-1,2-dithiolate;4-[[(5E)-3-[N-(4-hydroxyphenyl)-C-methylcarbonimidoyl]-6-phenylhexa-3,5-dien-2-ylidene]amino]phenol?
copper;benzene-1,2-dithiolate;4-[[(5E)-3-[N-(4-hydroxyphenyl)-C-methylcarbonimidoyl]-6-phenylhexa-3,5-dien-2-ylidene]amino]phenol has a molecular weight of 600.27 g/mol, XLogP of 8.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper;benzene-1,2-dithiolate;4-[[(5E)-3-[N-(4-hydroxyphenyl)-C-methylcarbonimidoyl]-6-phenylhexa-3,5-dien-2-ylidene]amino]phenol is sourced from PubChem (CID 50908659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).