copper(1+);N-[2,6-di(propan-2-yl)phenyl]-1-[6-(3-methoxyphenyl)-2-pyridinyl]ethanimine;2-oxo-2-phenylacetate

C34H35CuN2O4 — CID 139118107

IUPACcopper(1+);N-[2,6-di(propan-2-yl)phenyl]-1-[6-(3-methoxyphenyl)-2-pyridinyl]ethanimine;2-oxo-2-phenylacetate
SMILESCOc1cccc(-c2cccc(/C(C)=N/c3c(C(C)C)cccc3C(C)C)n2)c1.O=C([O-])C(=O)c1ccccc1.[Cu+]
InChIInChI=1S/C26H30N2O.C8H6O3.Cu/c1-17(2)22-12-8-13-23(18(3)4)26(22)27-19(5)24-14-9-15-25(28-24)20-10-7-11-21(16-20)29-6;9-7(8(10)11)6-4-2-1-3-5-6;/h7-18H,1-6H3;1-5H,(H,10,11);/q;;+1/p-1/b27-19+;;
InChIKeyRLDDARQOAPAWBQ-XPFTWYDJSA-M
MW599.21 g/mol
LogP6.76
Rot. Bonds8

About copper(1+);N-[2,6-di(propan-2-yl)phenyl]-1-[6-(3-methoxyphenyl)-2-pyridinyl]ethanimine;2-oxo-2-phenylacetate

copper(1+);N-[2,6-di(propan-2-yl)phenyl]-1-[6-(3-methoxyphenyl)-2-pyridinyl]ethanimine;2-oxo-2-phenylacetate (PubChem CID 139118107) has the molecular formula C34H35CuN2O4 and a molecular weight of 599.21 g/mol. Its IUPAC name is copper(1+);N-[2,6-di(propan-2-yl)phenyl]-1-[6-(3-methoxyphenyl)-2-pyridinyl]ethanimine;2-oxo-2-phenylacetate.

Molecular Properties

Compound Namecopper(1+);N-[2,6-di(propan-2-yl)phenyl]-1-[6-(3-methoxyphenyl)-2-pyridinyl]ethanimine;2-oxo-2-phenylacetate
PubChem CID139118107
Molecular FormulaC34H35CuN2O4
Molecular Weight599.21 g/mol
Exact Mass598.19
IUPAC Namecopper(1+);N-[2,6-di(propan-2-yl)phenyl]-1-[6-(3-methoxyphenyl)-2-pyridinyl]ethanimine;2-oxo-2-phenylacetate
SMILESCOc1cccc(-c2cccc(/C(C)=N/c3c(C(C)C)cccc3C(C)C)n2)c1.O=C([O-])C(=O)c1ccccc1.[Cu+]
InChIInChI=1S/C26H30N2O.C8H6O3.Cu/c1-17(2)22-12-8-13-23(18(3)4)26(22)27-19(5)24-14-9-15-25(28-24)20-10-7-11-21(16-20)29-6;9-7(8(10)11)6-4-2-1-3-5-6;/h7-18H,1-6H3;1-5H,(H,10,11);/q;;+1/p-1/b27-19+;;
InChIKeyRLDDARQOAPAWBQ-XPFTWYDJSA-M
XLogP6.76
TPSA91.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.21
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

azane;N-[2,6-di(propan-2-yl)phenyl]-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron
CID 16726514
N-(2,6-diphenylphenyl)-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
CID 23567899
1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanone;hydrochloride
CID 87925983
dichlorocobalt;N-[2,6-di(propan-2-yl)phenyl]-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
CID 21133068
diphenyl 2-N,6-N-bis[2,6-di(propan-2-yl)phenyl]pyridine-2,6-dicarboximidate
CID 122378442
benzene;bis(N-[2,6-di(propan-2-yl)phenyl]-1-[7-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1,8-naphthyridin-2-yl]ethanimine);nickel;dibromide
CID 139142390
N,N'-bis[2,6-di(propan-2-yl)phenyl]-1,4-bis[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]butane-1,4-diimine
CID 139120109
cobalt;dichloro(iodo)-λ3-iodane;N-[2,6-di(propan-2-yl)phenyl]-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
CID 158415061
cobalt(2+);N-[2,6-di(propan-2-yl)phenyl]-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-4-methyl-2-pyridinyl]ethanimine;dichloride
CID 173243944
1-(3-methoxyphenyl)-2-naphthalen-2-ylethane-1,2-dione
CID 170457473
methyl 6-(3-methoxyphenyl)pyrazine-2-carboxylate
CID 167450731
6-(3-methoxyphenyl)pyridine-2-carboximidamide;hydrochloride
CID 53485064

Frequently Asked Questions

What is the IUPAC name of copper(1+);N-[2,6-di(propan-2-yl)phenyl]-1-[6-(3-methoxyphenyl)-2-pyridinyl]ethanimine;2-oxo-2-phenylacetate?
The IUPAC name of copper(1+);N-[2,6-di(propan-2-yl)phenyl]-1-[6-(3-methoxyphenyl)-2-pyridinyl]ethanimine;2-oxo-2-phenylacetate (CID 139118107) is copper(1+);N-[2,6-di(propan-2-yl)phenyl]-1-[6-(3-methoxyphenyl)-2-pyridinyl]ethanimine;2-oxo-2-phenylacetate.
What is the SMILES notation for copper(1+);N-[2,6-di(propan-2-yl)phenyl]-1-[6-(3-methoxyphenyl)-2-pyridinyl]ethanimine;2-oxo-2-phenylacetate?
The canonical SMILES for copper(1+);N-[2,6-di(propan-2-yl)phenyl]-1-[6-(3-methoxyphenyl)-2-pyridinyl]ethanimine;2-oxo-2-phenylacetate is COc1cccc(-c2cccc(/C(C)=N/c3c(C(C)C)cccc3C(C)C)n2)c1.O=C([O-])C(=O)c1ccccc1.[Cu+].
What is the InChIKey of copper(1+);N-[2,6-di(propan-2-yl)phenyl]-1-[6-(3-methoxyphenyl)-2-pyridinyl]ethanimine;2-oxo-2-phenylacetate?
The InChIKey is RLDDARQOAPAWBQ-XPFTWYDJSA-M. The full InChI is InChI=1S/C26H30N2O.C8H6O3.Cu/c1-17(2)22-12-8-13-23(18(3)4)26(22)27-19(5)24-14-9-15-25(28-24)20-10-7-11-21(16-20)29-6;9-7(8(10)11)6-4-2-1-3-5-6;/h7-18H,1-6H3;1-5H,(H,10,11);/q;;+1/p-1/b27-19+;;.
What are the key properties of copper(1+);N-[2,6-di(propan-2-yl)phenyl]-1-[6-(3-methoxyphenyl)-2-pyridinyl]ethanimine;2-oxo-2-phenylacetate?
copper(1+);N-[2,6-di(propan-2-yl)phenyl]-1-[6-(3-methoxyphenyl)-2-pyridinyl]ethanimine;2-oxo-2-phenylacetate has a molecular weight of 599.21 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);N-[2,6-di(propan-2-yl)phenyl]-1-[6-(3-methoxyphenyl)-2-pyridinyl]ethanimine;2-oxo-2-phenylacetate is sourced from PubChem (CID 139118107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).