copper;bis(3,4-dimethoxybenzoate);1,10-phenanthroline

C30H26CuN2O8 — CID 139078097

IUPACcopper;bis(3,4-dimethoxybenzoate);1,10-phenanthroline
SMILESCOc1ccc(C(=O)[O-])cc1OC.COc1ccc(C(=O)[O-])cc1OC.[Cu+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.2C9H10O4.Cu/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-12-7-4-3-6(9(10)11)5-8(7)13-2;/h1-8H;2*3-5H,1-2H3,(H,10,11);/q;;;+2/p-2
InChIKeyMJTUGKFNUGBXGW-UHFFFAOYSA-L
MW606.09 g/mol
LogP2.92
Rot. Bonds6

About copper;bis(3,4-dimethoxybenzoate);1,10-phenanthroline

copper;bis(3,4-dimethoxybenzoate);1,10-phenanthroline (PubChem CID 139078097) has the molecular formula C30H26CuN2O8 and a molecular weight of 606.09 g/mol. Its IUPAC name is copper;bis(3,4-dimethoxybenzoate);1,10-phenanthroline.

Molecular Properties

Compound Namecopper;bis(3,4-dimethoxybenzoate);1,10-phenanthroline
PubChem CID139078097
Molecular FormulaC30H26CuN2O8
Molecular Weight606.09 g/mol
Exact Mass605.10
IUPAC Namecopper;bis(3,4-dimethoxybenzoate);1,10-phenanthroline
SMILESCOc1ccc(C(=O)[O-])cc1OC.COc1ccc(C(=O)[O-])cc1OC.[Cu+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.2C9H10O4.Cu/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-12-7-4-3-6(9(10)11)5-8(7)13-2;/h1-8H;2*3-5H,1-2H3,(H,10,11);/q;;;+2/p-2
InChIKeyMJTUGKFNUGBXGW-UHFFFAOYSA-L
XLogP2.92
TPSA142.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.09
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[4-(1H-indol-6-yl)-6,7-dimethoxy-1-oxoisochromen-3-yl]benzonitrile
CID 44142521
(E)-1-(3,4-dimethoxyphenyl)-3-quinoxalin-6-ylprop-2-en-1-one
CID 57328006
Antiproliferative agent-61
CID 90681565
(E)-3-(9H-pyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90681566
Quinolin-7-yl-(3,4,5-trimethoxyphenyl)methanone
CID 45139820
Ethyl 6-(3,4-dimethoxyphenyl)indolizino[3,2-c]quinoline-12-carboxylate
CID 118970863
1-(4-Methoxyphenyl)-2-pyridino[3,2-h]quinolinylpropan-1-one
CID 3629054
(E)-1-(benzo[d][1,3]dioxol-5-yl)-3-(quinoxalin-6-yl)prop-2-en-1-one
CID 42100919
(E)-1-(3,4-dimethoxyphenyl)-3-(9-methylpyrido[3,4-b]indol-1-yl)prop-2-en-1-one
CID 90681573
(E)-3-(9-methylpyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90681574
(E)-1-(3,4-dimethoxyphenyl)-3-(9-ethylpyrido[3,4-b]indol-1-yl)prop-2-en-1-one
CID 90681578
(E)-3-(9-ethylpyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90681579

Frequently Asked Questions

What is the IUPAC name of copper;bis(3,4-dimethoxybenzoate);1,10-phenanthroline?
The IUPAC name of copper;bis(3,4-dimethoxybenzoate);1,10-phenanthroline (CID 139078097) is copper;bis(3,4-dimethoxybenzoate);1,10-phenanthroline.
What is the SMILES notation for copper;bis(3,4-dimethoxybenzoate);1,10-phenanthroline?
The canonical SMILES for copper;bis(3,4-dimethoxybenzoate);1,10-phenanthroline is COc1ccc(C(=O)[O-])cc1OC.COc1ccc(C(=O)[O-])cc1OC.[Cu+2].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of copper;bis(3,4-dimethoxybenzoate);1,10-phenanthroline?
The InChIKey is MJTUGKFNUGBXGW-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H8N2.2C9H10O4.Cu/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-12-7-4-3-6(9(10)11)5-8(7)13-2;/h1-8H;2*3-5H,1-2H3,(H,10,11);/q;;;+2/p-2.
What are the key properties of copper;bis(3,4-dimethoxybenzoate);1,10-phenanthroline?
copper;bis(3,4-dimethoxybenzoate);1,10-phenanthroline has a molecular weight of 606.09 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(3,4-dimethoxybenzoate);1,10-phenanthroline is sourced from PubChem (CID 139078097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).