CID 158046955

C32H26HgNaO8 — CID 158046955

IUPAC—
SMILESO=C(O)C1Cc2ccc(OCc3ccccc3)cc2O1.O=C(O)c1cc2ccc(OCc3ccccc3)cc2o1.[Hg].[Na]
InChIInChI=1S/C16H14O4.C16H12O4.Hg.Na/c2*17-16(18)15-8-12-6-7-13(9-14(12)20-15)19-10-11-4-2-1-3-5-11;;/h1-7,9,15H,8,10H2,(H,17,18);1-9H,10H2,(H,17,18);;
InChIKeyFJALYRUDVYYSDG-UHFFFAOYSA-N
MW762.13 g/mol
LogP5.98
Rot. Bonds8

About CID 158046955

CID 158046955 (PubChem CID 158046955) has the molecular formula C32H26HgNaO8 and a molecular weight of 762.13 g/mol.

Molecular Properties

Compound NameCID 158046955
PubChem CID158046955
Molecular FormulaC32H26HgNaO8
Molecular Weight762.13 g/mol
Exact Mass763.12
IUPAC Name—
SMILESO=C(O)C1Cc2ccc(OCc3ccccc3)cc2O1.O=C(O)c1cc2ccc(OCc3ccccc3)cc2o1.[Hg].[Na]
InChIInChI=1S/C16H14O4.C16H12O4.Hg.Na/c2*17-16(18)15-8-12-6-7-13(9-14(12)20-15)19-10-11-4-2-1-3-5-11;;/h1-7,9,15H,8,10H2,(H,17,18);1-9H,10H2,(H,17,18);;
InChIKeyFJALYRUDVYYSDG-UHFFFAOYSA-N
XLogP5.98
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.13
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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6-phenylmethoxychromen-2-one
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4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxine-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of CID 158046955?
The IUPAC name of CID 158046955 (CID 158046955) is not available.
What is the SMILES notation for CID 158046955?
The canonical SMILES for CID 158046955 is O=C(O)C1Cc2ccc(OCc3ccccc3)cc2O1.O=C(O)c1cc2ccc(OCc3ccccc3)cc2o1.[Hg].[Na].
What is the InChIKey of CID 158046955?
The InChIKey is FJALYRUDVYYSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4.C16H12O4.Hg.Na/c2*17-16(18)15-8-12-6-7-13(9-14(12)20-15)19-10-11-4-2-1-3-5-11;;/h1-7,9,15H,8,10H2,(H,17,18);1-9H,10H2,(H,17,18);;.
What are the key properties of CID 158046955?
CID 158046955 has a molecular weight of 762.13 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158046955 is sourced from PubChem (CID 158046955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).