copper;bis(3-hydroxybenzoate);methanol;4-phenyl-2,6-dipyridin-2-ylpyridine

C36H29CuN3O7 — CID 139168096

IUPACcopper;bis(3-hydroxybenzoate);methanol;4-phenyl-2,6-dipyridin-2-ylpyridine
SMILESCO.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.[Cu+2].c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
InChIInChI=1S/C21H15N3.2C7H6O3.CH4O.Cu/c1-2-8-16(9-3-1)17-14-20(18-10-4-6-12-22-18)24-21(15-17)19-11-5-7-13-23-19;2*8-6-3-1-2-5(4-6)7(9)10;1-2;/h1-15H;2*1-4,8H,(H,9,10);2H,1H3;/q;;;;+2/p-2
InChIKeyNBWCUDKASYXKTK-UHFFFAOYSA-L
MW679.19 g/mol
LogP3.99
Rot. Bonds5

About copper;bis(3-hydroxybenzoate);methanol;4-phenyl-2,6-dipyridin-2-ylpyridine

copper;bis(3-hydroxybenzoate);methanol;4-phenyl-2,6-dipyridin-2-ylpyridine (PubChem CID 139168096) has the molecular formula C36H29CuN3O7 and a molecular weight of 679.19 g/mol. Its IUPAC name is copper;bis(3-hydroxybenzoate);methanol;4-phenyl-2,6-dipyridin-2-ylpyridine.

Molecular Properties

Compound Namecopper;bis(3-hydroxybenzoate);methanol;4-phenyl-2,6-dipyridin-2-ylpyridine
PubChem CID139168096
Molecular FormulaC36H29CuN3O7
Molecular Weight679.19 g/mol
Exact Mass678.13
IUPAC Namecopper;bis(3-hydroxybenzoate);methanol;4-phenyl-2,6-dipyridin-2-ylpyridine
SMILESCO.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.[Cu+2].c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
InChIInChI=1S/C21H15N3.2C7H6O3.CH4O.Cu/c1-2-8-16(9-3-1)17-14-20(18-10-4-6-12-22-18)24-21(15-17)19-11-5-7-13-23-19;2*8-6-3-1-2-5(4-6)7(9)10;1-2;/h1-15H;2*1-4,8H,(H,9,10);2H,1H3;/q;;;;+2/p-2
InChIKeyNBWCUDKASYXKTK-UHFFFAOYSA-L
XLogP3.99
TPSA179.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.19
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

Dicopper;bis(2-hydroxybenzoic acid);bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine)
CID 139066999
Bis(2,2'-bipyridine-kappa^2^N,N')bis(4-hydroxybenzoato-kappaO)manganese(II)
CID 139069373
Bis(mu-biphenyl-2,2'-dicarboxylato)bis[(2,2'-bipyridine)copper(II)] tetrahydrate
CID 139072456
Bis(2,2'-bipyridyl-kappa^2^N,N')bis(2-hydroxybenzoato)-kappaO^1^;kappa^2^O^1^,O^1'^-cadmium(II) methanol solvate
CID 139078259
(2,2'-Bipyridine-kappa^2^N,N')bis(3-methoxybenzoato-kappa^2^O^1^,O^1'^)copper(II) monohydrate
CID 139080745
Bis(2,2'-bipyridine-kappa^2^N,N')bis[3-(3-hydroxyphenyl)propenoato-kappa^2^O^1^,O^1'^]cadmium
CID 139082679
Bis(2,2'-bipyridine-kappa^2^N,N')(3-methylbenzoato-kappa^2^O,O')zinc 3-methylbenzoate-3-methylbenzoic acid-water (1/1/2)
CID 139084629
1:2 Co-crystal of 3HBA + 4PP
CID 139144824
Copper;4-phenyl-2,6-dipyridin-2-ylpyridine;dibenzoate
CID 139168094
Copper;bis(4-hydroxybenzoate);4-phenyl-2,6-dipyridin-2-ylpyridine
CID 139168095
Copper;bis(2-hydroxybenzoate);4-phenyl-2,6-dipyridin-2-ylpyridine
CID 139168097
ZINC;4-phenyl-2,6-dipyridin-2-ylpyridine;dibenzoate
CID 139176314

Frequently Asked Questions

What is the IUPAC name of copper;bis(3-hydroxybenzoate);methanol;4-phenyl-2,6-dipyridin-2-ylpyridine?
The IUPAC name of copper;bis(3-hydroxybenzoate);methanol;4-phenyl-2,6-dipyridin-2-ylpyridine (CID 139168096) is copper;bis(3-hydroxybenzoate);methanol;4-phenyl-2,6-dipyridin-2-ylpyridine.
What is the SMILES notation for copper;bis(3-hydroxybenzoate);methanol;4-phenyl-2,6-dipyridin-2-ylpyridine?
The canonical SMILES for copper;bis(3-hydroxybenzoate);methanol;4-phenyl-2,6-dipyridin-2-ylpyridine is CO.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.[Cu+2].c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.
What is the InChIKey of copper;bis(3-hydroxybenzoate);methanol;4-phenyl-2,6-dipyridin-2-ylpyridine?
The InChIKey is NBWCUDKASYXKTK-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H15N3.2C7H6O3.CH4O.Cu/c1-2-8-16(9-3-1)17-14-20(18-10-4-6-12-22-18)24-21(15-17)19-11-5-7-13-23-19;2*8-6-3-1-2-5(4-6)7(9)10;1-2;/h1-15H;2*1-4,8H,(H,9,10);2H,1H3;/q;;;;+2/p-2.
What are the key properties of copper;bis(3-hydroxybenzoate);methanol;4-phenyl-2,6-dipyridin-2-ylpyridine?
copper;bis(3-hydroxybenzoate);methanol;4-phenyl-2,6-dipyridin-2-ylpyridine has a molecular weight of 679.19 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(3-hydroxybenzoate);methanol;4-phenyl-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 139168096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).