bis(dipyridin-2-ylmethanediol);nickel(2+);dibenzoate

C36H30N4NiO8 — CID 139079602

IUPACbis(dipyridin-2-ylmethanediol);nickel(2+);dibenzoate
SMILESO=C([O-])c1ccccc1.O=C([O-])c1ccccc1.OC(O)(c1ccccn1)c1ccccn1.OC(O)(c1ccccn1)c1ccccn1.[Ni+2]
InChIInChI=1S/2C11H10N2O2.2C7H6O2.Ni/c2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;2*8-7(9)6-4-2-1-3-5-6;/h2*1-8,14-15H;2*1-5H,(H,8,9);/q;;;;+2/p-2
InChIKeyLYJUQBLZNCXTTP-UHFFFAOYSA-L
MW705.35 g/mol
LogP1.42
Rot. Bonds6

About bis(dipyridin-2-ylmethanediol);nickel(2+);dibenzoate

bis(dipyridin-2-ylmethanediol);nickel(2+);dibenzoate (PubChem CID 139079602) has the molecular formula C36H30N4NiO8 and a molecular weight of 705.35 g/mol. Its IUPAC name is bis(dipyridin-2-ylmethanediol);nickel(2+);dibenzoate.

Molecular Properties

Compound Namebis(dipyridin-2-ylmethanediol);nickel(2+);dibenzoate
PubChem CID139079602
Molecular FormulaC36H30N4NiO8
Molecular Weight705.35 g/mol
Exact Mass704.14
IUPAC Namebis(dipyridin-2-ylmethanediol);nickel(2+);dibenzoate
SMILESO=C([O-])c1ccccc1.O=C([O-])c1ccccc1.OC(O)(c1ccccn1)c1ccccn1.OC(O)(c1ccccn1)c1ccccn1.[Ni+2]
InChIInChI=1S/2C11H10N2O2.2C7H6O2.Ni/c2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;2*8-7(9)6-4-2-1-3-5-6;/h2*1-8,14-15H;2*1-5H,(H,8,9);/q;;;;+2/p-2
InChIKeyLYJUQBLZNCXTTP-UHFFFAOYSA-L
XLogP1.42
TPSA212.74 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.35
LogP ≤ 51.42
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

bis(dipyridin-2-ylmethanediol);nickel(2+);dinitrate
CID 139076627
copper;bis(dipyridin-2-ylmethanediol);diacetate;tetrahydrate
CID 139065937
dizinc;benzoate;hydroxide
CID 157317749
barium(2+) benzoate
CID 22608800
cerium(3+) tribenzoate
CID 6452877
benzoate tetrahydrate
CID 18510013
cobalt(3+) tribenzoate
CID 20537733
aluminum dibenzoate
CID 18679092
cadmium(2+) benzoate
CID 22051861
platinum(4+) tetrabenzoate
CID 173022810
azanium benzoate
CID 15830
copper tribenzoate
CID 158096746

Frequently Asked Questions

What is the IUPAC name of bis(dipyridin-2-ylmethanediol);nickel(2+);dibenzoate?
The IUPAC name of bis(dipyridin-2-ylmethanediol);nickel(2+);dibenzoate (CID 139079602) is bis(dipyridin-2-ylmethanediol);nickel(2+);dibenzoate.
What is the SMILES notation for bis(dipyridin-2-ylmethanediol);nickel(2+);dibenzoate?
The canonical SMILES for bis(dipyridin-2-ylmethanediol);nickel(2+);dibenzoate is O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.OC(O)(c1ccccn1)c1ccccn1.OC(O)(c1ccccn1)c1ccccn1.[Ni+2].
What is the InChIKey of bis(dipyridin-2-ylmethanediol);nickel(2+);dibenzoate?
The InChIKey is LYJUQBLZNCXTTP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H10N2O2.2C7H6O2.Ni/c2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;2*8-7(9)6-4-2-1-3-5-6;/h2*1-8,14-15H;2*1-5H,(H,8,9);/q;;;;+2/p-2.
What are the key properties of bis(dipyridin-2-ylmethanediol);nickel(2+);dibenzoate?
bis(dipyridin-2-ylmethanediol);nickel(2+);dibenzoate has a molecular weight of 705.35 g/mol, XLogP of 1.42, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dipyridin-2-ylmethanediol);nickel(2+);dibenzoate is sourced from PubChem (CID 139079602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).