lead(2+);1,10-phenanthroline;3-sulfonatobenzoate;hydrate

C19H14N2O6PbS — CID 139068548

IUPAClead(2+);1,10-phenanthroline;3-sulfonatobenzoate;hydrate
SMILESO.O=C([O-])c1cccc(S(=O)(=O)[O-])c1.[Pb+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C7H6O5S.H2O.Pb/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-7(9)5-2-1-3-6(4-5)13(10,11)12;;/h1-8H;1-4H,(H,8,9)(H,10,11,12);1H2;/q;;;+2/p-2
InChIKeyBOPUYGQWRKMMHS-UHFFFAOYSA-L
MW605.60 g/mol
LogP0.53
Rot. Bonds2

About lead(2+);1,10-phenanthroline;3-sulfonatobenzoate;hydrate

lead(2+);1,10-phenanthroline;3-sulfonatobenzoate;hydrate (PubChem CID 139068548) has the molecular formula C19H14N2O6PbS and a molecular weight of 605.60 g/mol. Its IUPAC name is lead(2+);1,10-phenanthroline;3-sulfonatobenzoate;hydrate.

Molecular Properties

Compound Namelead(2+);1,10-phenanthroline;3-sulfonatobenzoate;hydrate
PubChem CID139068548
Molecular FormulaC19H14N2O6PbS
Molecular Weight605.60 g/mol
Exact Mass606.03
IUPAC Namelead(2+);1,10-phenanthroline;3-sulfonatobenzoate;hydrate
SMILESO.O=C([O-])c1cccc(S(=O)(=O)[O-])c1.[Pb+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C7H6O5S.H2O.Pb/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-7(9)5-2-1-3-6(4-5)13(10,11)12;;/h1-8H;1-4H,(H,8,9)(H,10,11,12);1H2;/q;;;+2/p-2
InChIKeyBOPUYGQWRKMMHS-UHFFFAOYSA-L
XLogP0.53
TPSA154.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.60
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-(3-Sulfamoylphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57390927
5-(3-Methylsulfonylphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57393278
3-(Quinolin-8-ylsulfamoyl)-benzoic acid methyl ester
CID 31702993
6,6-Dioxo-5,6-dihydro-6lambda*6*-thia-4,5-diaza-chrysene-9-carboxylic acid methyl ester
CID 60164307
8-(Quinolin-8-ylsulfonylamino)quinoline-2-carboxylic acid
CID 172444160
6,6-Dioxo-5,6-dihydro-6lambda*6*-thia-4,5-diaza-chrysene-9-carboxylic acid
CID 60164763
3-[Methyl(quinolin-8-yl)sulfamoyl]benzoic acid
CID 121556905
4-Fluoro-2-methyl-5-[methyl(quinolin-8-yl)sulfamoyl]benzoic acid
CID 121556908
tris((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);1,10-phenanthroline;ytterbium(3+)
CID 139039575
Bis(1,10-phenanthroline-kappa^2^N,N')platinum(II) bis(3-carboxybenzenesulfonate) dihydrate
CID 139048094
1,10-Phenanthrolin-1-ium 4-carboxybenzenesulfonate dihydrate
CID 139060202
(3-Amino-4-carboxybenzene-1-sulfonato-kappaO^1^)bis(1,10-phenanthroline-kappa^2^N,N')copper(II) 3-amino-4-carboxybenzene-1-sulfonate monohydrate
CID 139062072

Frequently Asked Questions

What is the IUPAC name of lead(2+);1,10-phenanthroline;3-sulfonatobenzoate;hydrate?
The IUPAC name of lead(2+);1,10-phenanthroline;3-sulfonatobenzoate;hydrate (CID 139068548) is lead(2+);1,10-phenanthroline;3-sulfonatobenzoate;hydrate.
What is the SMILES notation for lead(2+);1,10-phenanthroline;3-sulfonatobenzoate;hydrate?
The canonical SMILES for lead(2+);1,10-phenanthroline;3-sulfonatobenzoate;hydrate is O.O=C([O-])c1cccc(S(=O)(=O)[O-])c1.[Pb+2].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of lead(2+);1,10-phenanthroline;3-sulfonatobenzoate;hydrate?
The InChIKey is BOPUYGQWRKMMHS-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H8N2.C7H6O5S.H2O.Pb/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-7(9)5-2-1-3-6(4-5)13(10,11)12;;/h1-8H;1-4H,(H,8,9)(H,10,11,12);1H2;/q;;;+2/p-2.
What are the key properties of lead(2+);1,10-phenanthroline;3-sulfonatobenzoate;hydrate?
lead(2+);1,10-phenanthroline;3-sulfonatobenzoate;hydrate has a molecular weight of 605.60 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lead(2+);1,10-phenanthroline;3-sulfonatobenzoate;hydrate is sourced from PubChem (CID 139068548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).