bis(2-pyridin-2-ylpyridine);terbium(3+);tribenzoate

C41H31N4O6Tb — CID 18913849

IUPACbis(2-pyridin-2-ylpyridine);terbium(3+);tribenzoate
SMILESO=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Tb+3].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.3C7H6O2.Tb/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;3*8-7(9)6-4-2-1-3-5-6;/h2*1-8H;3*1-5H,(H,8,9);/q;;;;;+3/p-3
InChIKeyKXCQQBBQJPWUDG-UHFFFAOYSA-K
MW834.65 g/mol
LogP4.44
Rot. Bonds5

About bis(2-pyridin-2-ylpyridine);terbium(3+);tribenzoate

bis(2-pyridin-2-ylpyridine);terbium(3+);tribenzoate (PubChem CID 18913849) has the molecular formula C41H31N4O6Tb and a molecular weight of 834.65 g/mol. Its IUPAC name is bis(2-pyridin-2-ylpyridine);terbium(3+);tribenzoate.

Molecular Properties

Compound Namebis(2-pyridin-2-ylpyridine);terbium(3+);tribenzoate
PubChem CID18913849
Molecular FormulaC41H31N4O6Tb
Molecular Weight834.65 g/mol
Exact Mass834.15
IUPAC Namebis(2-pyridin-2-ylpyridine);terbium(3+);tribenzoate
SMILESO=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Tb+3].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.3C7H6O2.Tb/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;3*8-7(9)6-4-2-1-3-5-6;/h2*1-8H;3*1-5H,(H,8,9);/q;;;;;+3/p-3
InChIKeyKXCQQBBQJPWUDG-UHFFFAOYSA-K
XLogP4.44
TPSA171.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500834.65
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis(2-pyridin-2-ylpyridine);terbium(3+);tribenzoate?
The IUPAC name of bis(2-pyridin-2-ylpyridine);terbium(3+);tribenzoate (CID 18913849) is bis(2-pyridin-2-ylpyridine);terbium(3+);tribenzoate.
What is the SMILES notation for bis(2-pyridin-2-ylpyridine);terbium(3+);tribenzoate?
The canonical SMILES for bis(2-pyridin-2-ylpyridine);terbium(3+);tribenzoate is O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Tb+3].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of bis(2-pyridin-2-ylpyridine);terbium(3+);tribenzoate?
The InChIKey is KXCQQBBQJPWUDG-UHFFFAOYSA-K. The full InChI is InChI=1S/2C10H8N2.3C7H6O2.Tb/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;3*8-7(9)6-4-2-1-3-5-6;/h2*1-8H;3*1-5H,(H,8,9);/q;;;;;+3/p-3.
What are the key properties of bis(2-pyridin-2-ylpyridine);terbium(3+);tribenzoate?
bis(2-pyridin-2-ylpyridine);terbium(3+);tribenzoate has a molecular weight of 834.65 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-pyridin-2-ylpyridine);terbium(3+);tribenzoate is sourced from PubChem (CID 18913849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).