copper;bis(2-carboxyphenolate);methanol;bis(2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]pyridine)

C46H46CuN8O10 — CID 139069219

IUPACcopper;bis(2-carboxyphenolate);methanol;bis(2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]pyridine)
SMILESCO.CO.COc1ccc(-n2c(C)nnc2-c2ccccn2)cc1.COc1ccc(-n2c(C)nnc2-c2ccccn2)cc1.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].[Cu+2]
InChIInChI=1S/2C15H14N4O.2C7H6O3.2CH4O.Cu/c2*1-11-17-18-15(14-5-3-4-10-16-14)19(11)12-6-8-13(20-2)9-7-12;2*8-6-4-2-1-3-5(6)7(9)10;2*1-2;/h2*3-10H,1-2H3;2*1-4,8H,(H,9,10);2*2H,1H3;/q;;;;;;+2/p-2
InChIKeyVZWCTXDMTJBXKN-UHFFFAOYSA-L
MW934.47 g/mol
LogP5.42
Rot. Bonds8

About copper;bis(2-carboxyphenolate);methanol;bis(2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]pyridine)

copper;bis(2-carboxyphenolate);methanol;bis(2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]pyridine) (PubChem CID 139069219) has the molecular formula C46H46CuN8O10 and a molecular weight of 934.47 g/mol. Its IUPAC name is copper;bis(2-carboxyphenolate);methanol;bis(2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]pyridine).

Molecular Properties

Compound Namecopper;bis(2-carboxyphenolate);methanol;bis(2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]pyridine)
PubChem CID139069219
Molecular FormulaC46H46CuN8O10
Molecular Weight934.47 g/mol
Exact Mass933.26
IUPAC Namecopper;bis(2-carboxyphenolate);methanol;bis(2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]pyridine)
SMILESCO.CO.COc1ccc(-n2c(C)nnc2-c2ccccn2)cc1.COc1ccc(-n2c(C)nnc2-c2ccccn2)cc1.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].[Cu+2]
InChIInChI=1S/2C15H14N4O.2C7H6O3.2CH4O.Cu/c2*1-11-17-18-15(14-5-3-4-10-16-14)19(11)12-6-8-13(20-2)9-7-12;2*8-6-4-2-1-3-5(6)7(9)10;2*1-2;/h2*3-10H,1-2H3;2*1-4,8H,(H,9,10);2*2H,1H3;/q;;;;;;+2/p-2
InChIKeyVZWCTXDMTJBXKN-UHFFFAOYSA-L
XLogP5.42
TPSA266.84 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.47
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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Related Compounds

1,3-Dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;hexakis(iridium);2-(methyliminomethyl)phenol;hexakis(3-methyl-4-phenyl-5-phenyl-1,2,4-triazole);pentane-2,4-diol;pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 162184532
Bis(2-hydroxybenzoato-kappaO)bis[3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-(2-pyridyl)-4H-1,2,4-triazole-kappa^2^N^1^,N^5^]copper(II) dihydrate
CID 139081166
Aquabis[3-ethyl-4-(4-methylphenyl)-5-(2-pyridyl)-4H-1,2,4-triazole-kappa^2^N,N']copper(II) disalicylate dihydrate
CID 168309076

Frequently Asked Questions

What is the IUPAC name of copper;bis(2-carboxyphenolate);methanol;bis(2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]pyridine)?
The IUPAC name of copper;bis(2-carboxyphenolate);methanol;bis(2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]pyridine) (CID 139069219) is copper;bis(2-carboxyphenolate);methanol;bis(2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]pyridine).
What is the SMILES notation for copper;bis(2-carboxyphenolate);methanol;bis(2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]pyridine)?
The canonical SMILES for copper;bis(2-carboxyphenolate);methanol;bis(2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]pyridine) is CO.CO.COc1ccc(-n2c(C)nnc2-c2ccccn2)cc1.COc1ccc(-n2c(C)nnc2-c2ccccn2)cc1.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].[Cu+2].
What is the InChIKey of copper;bis(2-carboxyphenolate);methanol;bis(2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]pyridine)?
The InChIKey is VZWCTXDMTJBXKN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H14N4O.2C7H6O3.2CH4O.Cu/c2*1-11-17-18-15(14-5-3-4-10-16-14)19(11)12-6-8-13(20-2)9-7-12;2*8-6-4-2-1-3-5(6)7(9)10;2*1-2;/h2*3-10H,1-2H3;2*1-4,8H,(H,9,10);2*2H,1H3;/q;;;;;;+2/p-2.
What are the key properties of copper;bis(2-carboxyphenolate);methanol;bis(2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]pyridine)?
copper;bis(2-carboxyphenolate);methanol;bis(2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]pyridine) has a molecular weight of 934.47 g/mol, XLogP of 5.42, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(2-carboxyphenolate);methanol;bis(2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]pyridine) is sourced from PubChem (CID 139069219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).