bis(2-hydroxy-2,2-diphenylacetate);bis(2-methylpyridin-1-ium)

C40H38N2O6 — CID 139073154

IUPACbis(2-hydroxy-2,2-diphenylacetate);bis(2-methylpyridin-1-ium)
SMILESCc1cccc[nH+]1.Cc1cccc[nH+]1.O=C([O-])C(O)(c1ccccc1)c1ccccc1.O=C([O-])C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/2C14H12O3.2C6H7N/c2*15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12;2*1-6-4-2-3-5-7-6/h2*1-10,17H,(H,15,16);2*2-5H,1H3
InChIKeyBNSIXWLEBJKCKS-UHFFFAOYSA-N
MW642.75 g/mol
LogP2.96
Rot. Bonds6

About bis(2-hydroxy-2,2-diphenylacetate);bis(2-methylpyridin-1-ium)

bis(2-hydroxy-2,2-diphenylacetate);bis(2-methylpyridin-1-ium) (PubChem CID 139073154) has the molecular formula C40H38N2O6 and a molecular weight of 642.75 g/mol. Its IUPAC name is bis(2-hydroxy-2,2-diphenylacetate);bis(2-methylpyridin-1-ium).

Molecular Properties

Compound Namebis(2-hydroxy-2,2-diphenylacetate);bis(2-methylpyridin-1-ium)
PubChem CID139073154
Molecular FormulaC40H38N2O6
Molecular Weight642.75 g/mol
Exact Mass642.27
IUPAC Namebis(2-hydroxy-2,2-diphenylacetate);bis(2-methylpyridin-1-ium)
SMILESCc1cccc[nH+]1.Cc1cccc[nH+]1.O=C([O-])C(O)(c1ccccc1)c1ccccc1.O=C([O-])C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/2C14H12O3.2C6H7N/c2*15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12;2*1-6-4-2-3-5-7-6/h2*1-10,17H,(H,15,16);2*2-5H,1H3
InChIKeyBNSIXWLEBJKCKS-UHFFFAOYSA-N
XLogP2.96
TPSA149.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.75
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxy-2,2-diphenylacetate);bis(2-methylpyridin-1-ium)?
The IUPAC name of bis(2-hydroxy-2,2-diphenylacetate);bis(2-methylpyridin-1-ium) (CID 139073154) is bis(2-hydroxy-2,2-diphenylacetate);bis(2-methylpyridin-1-ium).
What is the SMILES notation for bis(2-hydroxy-2,2-diphenylacetate);bis(2-methylpyridin-1-ium)?
The canonical SMILES for bis(2-hydroxy-2,2-diphenylacetate);bis(2-methylpyridin-1-ium) is Cc1cccc[nH+]1.Cc1cccc[nH+]1.O=C([O-])C(O)(c1ccccc1)c1ccccc1.O=C([O-])C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of bis(2-hydroxy-2,2-diphenylacetate);bis(2-methylpyridin-1-ium)?
The InChIKey is BNSIXWLEBJKCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12O3.2C6H7N/c2*15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12;2*1-6-4-2-3-5-7-6/h2*1-10,17H,(H,15,16);2*2-5H,1H3.
What are the key properties of bis(2-hydroxy-2,2-diphenylacetate);bis(2-methylpyridin-1-ium)?
bis(2-hydroxy-2,2-diphenylacetate);bis(2-methylpyridin-1-ium) has a molecular weight of 642.75 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxy-2,2-diphenylacetate);bis(2-methylpyridin-1-ium) is sourced from PubChem (CID 139073154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).