bis(4-carboxy-2,6-dihydroxyphenolate);bis(4-phenylpyridin-1-ium)

C36H30N2O10 — CID 139196912

IUPACbis(4-carboxy-2,6-dihydroxyphenolate);bis(4-phenylpyridin-1-ium)
SMILESO=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.c1ccc(-c2cc[nH+]cc2)cc1.c1ccc(-c2cc[nH+]cc2)cc1
InChIInChI=1S/2C11H9N.2C7H6O5/c2*1-2-4-10(5-3-1)11-6-8-12-9-7-11;2*8-4-1-3(7(11)12)2-5(9)6(4)10/h2*1-9H;2*1-2,8-10H,(H,11,12)
InChIKeyJIFMMEZPGYGXKV-UHFFFAOYSA-N
MW650.64 g/mol
LogP4.07
Rot. Bonds4

About bis(4-carboxy-2,6-dihydroxyphenolate);bis(4-phenylpyridin-1-ium)

bis(4-carboxy-2,6-dihydroxyphenolate);bis(4-phenylpyridin-1-ium) (PubChem CID 139196912) has the molecular formula C36H30N2O10 and a molecular weight of 650.64 g/mol. Its IUPAC name is bis(4-carboxy-2,6-dihydroxyphenolate);bis(4-phenylpyridin-1-ium).

Molecular Properties

Compound Namebis(4-carboxy-2,6-dihydroxyphenolate);bis(4-phenylpyridin-1-ium)
PubChem CID139196912
Molecular FormulaC36H30N2O10
Molecular Weight650.64 g/mol
Exact Mass650.19
IUPAC Namebis(4-carboxy-2,6-dihydroxyphenolate);bis(4-phenylpyridin-1-ium)
SMILESO=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.c1ccc(-c2cc[nH+]cc2)cc1.c1ccc(-c2cc[nH+]cc2)cc1
InChIInChI=1S/2C11H9N.2C7H6O5/c2*1-2-4-10(5-3-1)11-6-8-12-9-7-11;2*8-4-1-3(7(11)12)2-5(9)6(4)10/h2*1-9H;2*1-2,8-10H,(H,11,12)
InChIKeyJIFMMEZPGYGXKV-UHFFFAOYSA-N
XLogP4.07
TPSA229.92 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.64
LogP ≤ 54.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(4-carboxy-2,6-dihydroxyphenolate);bis(4-phenylpyridin-1-ium)?
The IUPAC name of bis(4-carboxy-2,6-dihydroxyphenolate);bis(4-phenylpyridin-1-ium) (CID 139196912) is bis(4-carboxy-2,6-dihydroxyphenolate);bis(4-phenylpyridin-1-ium).
What is the SMILES notation for bis(4-carboxy-2,6-dihydroxyphenolate);bis(4-phenylpyridin-1-ium)?
The canonical SMILES for bis(4-carboxy-2,6-dihydroxyphenolate);bis(4-phenylpyridin-1-ium) is O=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.c1ccc(-c2cc[nH+]cc2)cc1.c1ccc(-c2cc[nH+]cc2)cc1.
What is the InChIKey of bis(4-carboxy-2,6-dihydroxyphenolate);bis(4-phenylpyridin-1-ium)?
The InChIKey is JIFMMEZPGYGXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H9N.2C7H6O5/c2*1-2-4-10(5-3-1)11-6-8-12-9-7-11;2*8-4-1-3(7(11)12)2-5(9)6(4)10/h2*1-9H;2*1-2,8-10H,(H,11,12).
What are the key properties of bis(4-carboxy-2,6-dihydroxyphenolate);bis(4-phenylpyridin-1-ium)?
bis(4-carboxy-2,6-dihydroxyphenolate);bis(4-phenylpyridin-1-ium) has a molecular weight of 650.64 g/mol, XLogP of 4.07, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-carboxy-2,6-dihydroxyphenolate);bis(4-phenylpyridin-1-ium) is sourced from PubChem (CID 139196912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).