bis[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]oxy]bismuthanyl 5-(2,4-difluorophenyl)-2-hydroxybenzoate

C39H21BiF6O9 — CID 140564363

IUPACbis[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]oxy]bismuthanyl 5-(2,4-difluorophenyl)-2-hydroxybenzoate
SMILESO=C(O[Bi](OC(=O)c1cc(-c2ccc(F)cc2F)ccc1O)OC(=O)c1cc(-c2ccc(F)cc2F)ccc1O)c1cc(-c2ccc(F)cc2F)ccc1O
InChIInChI=1S/3C13H8F2O3.Bi/c3*14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18;/h3*1-6,16H,(H,17,18);/q;;;+3/p-3
InChIKeyWVJHUZRFSYKXIZ-UHFFFAOYSA-K
MW956.56 g/mol
LogP8.49
Rot. Bonds9

About bis[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]oxy]bismuthanyl 5-(2,4-difluorophenyl)-2-hydroxybenzoate

bis[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]oxy]bismuthanyl 5-(2,4-difluorophenyl)-2-hydroxybenzoate (PubChem CID 140564363) has the molecular formula C39H21BiF6O9 and a molecular weight of 956.56 g/mol. Its IUPAC name is bis[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]oxy]bismuthanyl 5-(2,4-difluorophenyl)-2-hydroxybenzoate.

Molecular Properties

Compound Namebis[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]oxy]bismuthanyl 5-(2,4-difluorophenyl)-2-hydroxybenzoate
PubChem CID140564363
Molecular FormulaC39H21BiF6O9
Molecular Weight956.56 g/mol
Exact Mass956.09
IUPAC Namebis[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]oxy]bismuthanyl 5-(2,4-difluorophenyl)-2-hydroxybenzoate
SMILESO=C(O[Bi](OC(=O)c1cc(-c2ccc(F)cc2F)ccc1O)OC(=O)c1cc(-c2ccc(F)cc2F)ccc1O)c1cc(-c2ccc(F)cc2F)ccc1O
InChIInChI=1S/3C13H8F2O3.Bi/c3*14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18;/h3*1-6,16H,(H,17,18);/q;;;+3/p-3
InChIKeyWVJHUZRFSYKXIZ-UHFFFAOYSA-K
XLogP8.49
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.56
LogP ≤ 58.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of bis[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]oxy]bismuthanyl 5-(2,4-difluorophenyl)-2-hydroxybenzoate?
The IUPAC name of bis[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]oxy]bismuthanyl 5-(2,4-difluorophenyl)-2-hydroxybenzoate (CID 140564363) is bis[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]oxy]bismuthanyl 5-(2,4-difluorophenyl)-2-hydroxybenzoate.
What is the SMILES notation for bis[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]oxy]bismuthanyl 5-(2,4-difluorophenyl)-2-hydroxybenzoate?
The canonical SMILES for bis[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]oxy]bismuthanyl 5-(2,4-difluorophenyl)-2-hydroxybenzoate is O=C(O[Bi](OC(=O)c1cc(-c2ccc(F)cc2F)ccc1O)OC(=O)c1cc(-c2ccc(F)cc2F)ccc1O)c1cc(-c2ccc(F)cc2F)ccc1O.
What is the InChIKey of bis[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]oxy]bismuthanyl 5-(2,4-difluorophenyl)-2-hydroxybenzoate?
The InChIKey is WVJHUZRFSYKXIZ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C13H8F2O3.Bi/c3*14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18;/h3*1-6,16H,(H,17,18);/q;;;+3/p-3.
What are the key properties of bis[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]oxy]bismuthanyl 5-(2,4-difluorophenyl)-2-hydroxybenzoate?
bis[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]oxy]bismuthanyl 5-(2,4-difluorophenyl)-2-hydroxybenzoate has a molecular weight of 956.56 g/mol, XLogP of 8.49, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]oxy]bismuthanyl 5-(2,4-difluorophenyl)-2-hydroxybenzoate is sourced from PubChem (CID 140564363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).