tris(2-(1H-benzimidazol-2-yl)phenolate);oxolane;scandium(3+)

C47H43N6O5Sc — CID 139132052

IUPACtris(2-(1H-benzimidazol-2-yl)phenolate);oxolane;scandium(3+)
SMILESC1CCOC1.C1CCOC1.[O-]c1ccccc1-c1nc2ccccc2[nH]1.[O-]c1ccccc1-c1nc2ccccc2[nH]1.[O-]c1ccccc1-c1nc2ccccc2[nH]1.[Sc+3]
InChIInChI=1S/3C13H10N2O.2C4H8O.Sc/c3*16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13;2*1-2-4-5-3-1;/h3*1-8,16H,(H,14,15);2*1-4H2;/q;;;;;+3/p-3
InChIKeyCOUDCJGTFBVUNL-UHFFFAOYSA-K
MW816.85 g/mol
LogP8.50
Rot. Bonds3

About tris(2-(1H-benzimidazol-2-yl)phenolate);oxolane;scandium(3+)

tris(2-(1H-benzimidazol-2-yl)phenolate);oxolane;scandium(3+) (PubChem CID 139132052) has the molecular formula C47H43N6O5Sc and a molecular weight of 816.85 g/mol. Its IUPAC name is tris(2-(1H-benzimidazol-2-yl)phenolate);oxolane;scandium(3+).

Molecular Properties

Compound Nametris(2-(1H-benzimidazol-2-yl)phenolate);oxolane;scandium(3+)
PubChem CID139132052
Molecular FormulaC47H43N6O5Sc
Molecular Weight816.85 g/mol
Exact Mass816.29
IUPAC Nametris(2-(1H-benzimidazol-2-yl)phenolate);oxolane;scandium(3+)
SMILESC1CCOC1.C1CCOC1.[O-]c1ccccc1-c1nc2ccccc2[nH]1.[O-]c1ccccc1-c1nc2ccccc2[nH]1.[O-]c1ccccc1-c1nc2ccccc2[nH]1.[Sc+3]
InChIInChI=1S/3C13H10N2O.2C4H8O.Sc/c3*16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13;2*1-2-4-5-3-1;/h3*1-8,16H,(H,14,15);2*1-4H2;/q;;;;;+3/p-3
InChIKeyCOUDCJGTFBVUNL-UHFFFAOYSA-K
XLogP8.50
TPSA173.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.85
LogP ≤ 58.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

CID 139166817
CID 139166817
dizinc;tetrakis(2-benzhydryl-6-(1H-benzimidazol-2-yl)-4-methylphenolate)
CID 139041399
Bis[2-(1H-benzimidazol-2-yl)phenolato]copper(II) dimethylformamide disolvate
CID 139068438
Bis[2-(benzimidazol-2-yl)phenolato-kappa^2^N,O] cobalt(II)
CID 139068471
Bis[2-(2-oxidophenyl)-1H-benzimidazole-kappa^2^N^3^,O]zinc(II) dimethylformamide disolvate
CID 139070314
2-(2-phenylmethoxyphenyl)-1H-benzimidazole
CID 139074423
Bis[2-(1H-benzimidazol-2-yl)phenolato-kappa^2^N^3^,O]cobalt(II) dimethylformamide disolvate
CID 139075313
Bis[2-(1H-benzimidazol-2-yl)phenolato]dimethanolmanganese(III) chloride
CID 139078789
Bis[2-(1H-benzimidazol-2-yl)-4-bromophenolato-kappa^2^N^3^,O]cobalt(II)
CID 139087006
zinc;bis(2-(4,5-diphenyl-1H-imidazol-2-yl)phenolate);methanol
CID 139127099
bis(2-(1H-benzimidazol-2-yl)phenolate);ethanol;iron(3+);nitrate
CID 139128248
2-(1H-benzimidazol-2-yl)phenolate;nickel(2+);tris(3,5-dimethylpyrazol-1-yl)boranuide
CID 139141162

Frequently Asked Questions

What is the IUPAC name of tris(2-(1H-benzimidazol-2-yl)phenolate);oxolane;scandium(3+)?
The IUPAC name of tris(2-(1H-benzimidazol-2-yl)phenolate);oxolane;scandium(3+) (CID 139132052) is tris(2-(1H-benzimidazol-2-yl)phenolate);oxolane;scandium(3+).
What is the SMILES notation for tris(2-(1H-benzimidazol-2-yl)phenolate);oxolane;scandium(3+)?
The canonical SMILES for tris(2-(1H-benzimidazol-2-yl)phenolate);oxolane;scandium(3+) is C1CCOC1.C1CCOC1.[O-]c1ccccc1-c1nc2ccccc2[nH]1.[O-]c1ccccc1-c1nc2ccccc2[nH]1.[O-]c1ccccc1-c1nc2ccccc2[nH]1.[Sc+3].
What is the InChIKey of tris(2-(1H-benzimidazol-2-yl)phenolate);oxolane;scandium(3+)?
The InChIKey is COUDCJGTFBVUNL-UHFFFAOYSA-K. The full InChI is InChI=1S/3C13H10N2O.2C4H8O.Sc/c3*16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13;2*1-2-4-5-3-1;/h3*1-8,16H,(H,14,15);2*1-4H2;/q;;;;;+3/p-3.
What are the key properties of tris(2-(1H-benzimidazol-2-yl)phenolate);oxolane;scandium(3+)?
tris(2-(1H-benzimidazol-2-yl)phenolate);oxolane;scandium(3+) has a molecular weight of 816.85 g/mol, XLogP of 8.50, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(1H-benzimidazol-2-yl)phenolate);oxolane;scandium(3+) is sourced from PubChem (CID 139132052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).