copper;bis(adamantane-1-carboxylate);bis(dipyridin-2-ylmethanediol)

C44H50CuN4O8 — CID 139066702

IUPACcopper;bis(adamantane-1-carboxylate);bis(dipyridin-2-ylmethanediol)
SMILESO=C([O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C12CC3CC(CC(C3)C1)C2.OC(O)(c1ccccn1)c1ccccn1.OC(O)(c1ccccn1)c1ccccn1.[Cu+2]
InChIInChI=1S/2C11H10N2O2.2C11H16O2.Cu/c2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;2*12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;/h2*1-8,14-15H;2*7-9H,1-6H2,(H,12,13);/q;;;;+2/p-2
InChIKeyKTYRGHMWBOLKBZ-UHFFFAOYSA-L
MW826.45 g/mol
LogP3.23
Rot. Bonds6

About copper;bis(adamantane-1-carboxylate);bis(dipyridin-2-ylmethanediol)

copper;bis(adamantane-1-carboxylate);bis(dipyridin-2-ylmethanediol) (PubChem CID 139066702) has the molecular formula C44H50CuN4O8 and a molecular weight of 826.45 g/mol. Its IUPAC name is copper;bis(adamantane-1-carboxylate);bis(dipyridin-2-ylmethanediol).

Molecular Properties

Compound Namecopper;bis(adamantane-1-carboxylate);bis(dipyridin-2-ylmethanediol)
PubChem CID139066702
Molecular FormulaC44H50CuN4O8
Molecular Weight826.45 g/mol
Exact Mass825.29
IUPAC Namecopper;bis(adamantane-1-carboxylate);bis(dipyridin-2-ylmethanediol)
SMILESO=C([O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C12CC3CC(CC(C3)C1)C2.OC(O)(c1ccccn1)c1ccccn1.OC(O)(c1ccccn1)c1ccccn1.[Cu+2]
InChIInChI=1S/2C11H10N2O2.2C11H16O2.Cu/c2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;2*12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;/h2*1-8,14-15H;2*7-9H,1-6H2,(H,12,13);/q;;;;+2/p-2
InChIKeyKTYRGHMWBOLKBZ-UHFFFAOYSA-L
XLogP3.23
TPSA212.74 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.45
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-[3,5-Bis[2-[hydroxy(dipyridin-2-yl)methyl]phenyl]phenyl]phenyl]-dipyridin-2-ylmethanol
CID 101777503
bis(di-2-pyridylmethanediol-kappa^3^N,O,N')copper(II) diacetate tetrahydrate
CID 139065937
Bis(di-2-pyridylmethanediol-kappa^3^N,N',O)manganese(II) bis(acetate) tetrahydrate
CID 139070537
Tetrasilver;tetrakis([6-[hydroxy(dipyridin-2-yl)methyl]-2-pyridinyl]-dipyridin-2-ylmethanol);tetranitrate
CID 139128020
Copper;bis(4-hydroxy-4,4-dipyridin-2-ylbutan-2-one);dinitrate;dihydrate
CID 139170882
Copper;bis(1,4-dioxane);bis(dipyridin-2-ylmethanediol);diacetate;dihydrate
CID 139201188
Copper;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(dipyridin-2-ylmethanediol)
CID 139203647
Copper;bis(3-carboxybenzoate);bis(dipyridin-2-ylmethanediol);dihydrate
CID 139203649
1-cyclopentyl-2,2-dimethyl-1-pyridin-2-ylpropan-1-ol;1-cyclopropyl-2,2-dimethyl-1-pyridin-2-ylpropan-1-ol;2,2-dimethyl-1-(3-methylphenyl)-1-pyridin-2-ylpropan-1-ol;ethane;3-hydroxy-2,2-dimethyl-3-(3H-pyrrol-5-yl)nonan-4-one;2-methyl-1,1-dipyridin-2-ylpropan-1-ol;2-(2,2,3-trimethylpentan-3-yl)pyridine;2,2,4-trimethyl-3-pyridin-2-ylhexan-3-ol
CID 157306451
1-O-(1-adamantyl) 6-O-tert-butyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-tert-butyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate
CID 157439458
1-O-(1-adamantyl) 6-O-tert-butyl 2-methyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-tert-butyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2-methyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate
CID 157542739
1-O-(1-adamantyl) 6-O-tert-butyl 2-methyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-tert-butyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate;4-O-(1-adamantyl) 7-O-(4,4-dimethylpentyl) 1-O-(1,1-diphenylethyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2-methyl-2-(3-pyridin-2-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate
CID 158804883

Frequently Asked Questions

What is the IUPAC name of copper;bis(adamantane-1-carboxylate);bis(dipyridin-2-ylmethanediol)?
The IUPAC name of copper;bis(adamantane-1-carboxylate);bis(dipyridin-2-ylmethanediol) (CID 139066702) is copper;bis(adamantane-1-carboxylate);bis(dipyridin-2-ylmethanediol).
What is the SMILES notation for copper;bis(adamantane-1-carboxylate);bis(dipyridin-2-ylmethanediol)?
The canonical SMILES for copper;bis(adamantane-1-carboxylate);bis(dipyridin-2-ylmethanediol) is O=C([O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C12CC3CC(CC(C3)C1)C2.OC(O)(c1ccccn1)c1ccccn1.OC(O)(c1ccccn1)c1ccccn1.[Cu+2].
What is the InChIKey of copper;bis(adamantane-1-carboxylate);bis(dipyridin-2-ylmethanediol)?
The InChIKey is KTYRGHMWBOLKBZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H10N2O2.2C11H16O2.Cu/c2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;2*12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;/h2*1-8,14-15H;2*7-9H,1-6H2,(H,12,13);/q;;;;+2/p-2.
What are the key properties of copper;bis(adamantane-1-carboxylate);bis(dipyridin-2-ylmethanediol)?
copper;bis(adamantane-1-carboxylate);bis(dipyridin-2-ylmethanediol) has a molecular weight of 826.45 g/mol, XLogP of 3.23, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(adamantane-1-carboxylate);bis(dipyridin-2-ylmethanediol) is sourced from PubChem (CID 139066702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).