bis(3-carboxy-4-oxidobenzenesulfonate);bis(lead(2+));bis(2-pyridin-2-ylpyridine);4-pyridin-4-ylpyridine;dihydrate

C44H36N6O14Pb2S2 — CID 139138858

IUPACbis(3-carboxy-4-oxidobenzenesulfonate);bis(lead(2+));bis(2-pyridin-2-ylpyridine);4-pyridin-4-ylpyridine;dihydrate
SMILESO.O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-].O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-].[Pb+2].[Pb+2].c1cc(-c2ccncc2)ccn1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/3C10H8N2.2C7H6O6S.2H2O.2Pb/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;;;;/h3*1-8H;2*1-3,8H,(H,9,10)(H,11,12,13);2*1H2;;/q;;;;;;;2*+2/p-4
InChIKeyILORGRCQRSQEAQ-UHFFFAOYSA-J
MW1351.33 g/mol
LogP2.74
Rot. Bonds7

About bis(3-carboxy-4-oxidobenzenesulfonate);bis(lead(2+));bis(2-pyridin-2-ylpyridine);4-pyridin-4-ylpyridine;dihydrate

bis(3-carboxy-4-oxidobenzenesulfonate);bis(lead(2+));bis(2-pyridin-2-ylpyridine);4-pyridin-4-ylpyridine;dihydrate (PubChem CID 139138858) has the molecular formula C44H36N6O14Pb2S2 and a molecular weight of 1351.33 g/mol. Its IUPAC name is bis(3-carboxy-4-oxidobenzenesulfonate);bis(lead(2+));bis(2-pyridin-2-ylpyridine);4-pyridin-4-ylpyridine;dihydrate.

Molecular Properties

Compound Namebis(3-carboxy-4-oxidobenzenesulfonate);bis(lead(2+));bis(2-pyridin-2-ylpyridine);4-pyridin-4-ylpyridine;dihydrate
PubChem CID139138858
Molecular FormulaC44H36N6O14Pb2S2
Molecular Weight1351.33 g/mol
Exact Mass1352.13
IUPAC Namebis(3-carboxy-4-oxidobenzenesulfonate);bis(lead(2+));bis(2-pyridin-2-ylpyridine);4-pyridin-4-ylpyridine;dihydrate
SMILESO.O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-].O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-].[Pb+2].[Pb+2].c1cc(-c2ccncc2)ccn1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/3C10H8N2.2C7H6O6S.2H2O.2Pb/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;;;;/h3*1-8H;2*1-3,8H,(H,9,10)(H,11,12,13);2*1H2;;/q;;;;;;;2*+2/p-4
InChIKeyILORGRCQRSQEAQ-UHFFFAOYSA-J
XLogP2.74
TPSA375.46 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001351.33
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

Dicopper;bis(2-hydroxybenzoic acid);bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine)
CID 139066999
Bis(2,2'-bipyridine)(3-carboxy-4-hydroxybenzenesulfonato)copper(II) 3-carboxy-4-hydroxybenzenesulfonate
CID 139067408
Bis(mu-3-sulfonatobenzoato)bis[bis(2,2'-bipyridine)manganese(II)] dihydrate
CID 139070052
Bis(2,2'-bipyridyl-kappa^2^N,N')bis(2-hydroxybenzoato)-kappaO^1^;kappa^2^O^1^,O^1'^-cadmium(II) methanol solvate
CID 139078259
Nicotinium 5-sulfosalicylate
CID 139087051
Copper;bis(2-hydroxybenzoate);4-phenyl-2,6-dipyridin-2-ylpyridine
CID 139168097
Tetrakis(3-carboxy-4-oxidobenzenesulfonate);tetrakis(oxygen(2-));tetrakis(1,10-phenanthroline);tetrakis(titanium(4+))
CID 139171580
Bis(mu-4-carboxy-2-sulfonatobenzoato)bis[aqua(2,2'-bipyridyl)manganese(II)]
CID 168307882
Bis(mu-4-sulfobenzoato-kappa^2^O:O')bis[aqua(2,2'-bipyridine-kappa^2^N,N')copper(II)]
CID 168308795
Aquabis(2,2'-bipyridine)(3-carboxylato-4-hydroxybenzenesulfonato)manganese(II) dihydrate
CID 168308814
cis-Diaquabis(1,10-phenanthroline)manganese(II) 3-carboxylato-4-hydroxybenzenesulfonate tetrahydrate
CID 168308825
cis-diaquabis(1,10-phenanthroline)nickel(II) 5-sulfonatosalicylate tetrahydrate
CID 168308875

Frequently Asked Questions

What is the IUPAC name of bis(3-carboxy-4-oxidobenzenesulfonate);bis(lead(2+));bis(2-pyridin-2-ylpyridine);4-pyridin-4-ylpyridine;dihydrate?
The IUPAC name of bis(3-carboxy-4-oxidobenzenesulfonate);bis(lead(2+));bis(2-pyridin-2-ylpyridine);4-pyridin-4-ylpyridine;dihydrate (CID 139138858) is bis(3-carboxy-4-oxidobenzenesulfonate);bis(lead(2+));bis(2-pyridin-2-ylpyridine);4-pyridin-4-ylpyridine;dihydrate.
What is the SMILES notation for bis(3-carboxy-4-oxidobenzenesulfonate);bis(lead(2+));bis(2-pyridin-2-ylpyridine);4-pyridin-4-ylpyridine;dihydrate?
The canonical SMILES for bis(3-carboxy-4-oxidobenzenesulfonate);bis(lead(2+));bis(2-pyridin-2-ylpyridine);4-pyridin-4-ylpyridine;dihydrate is O.O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-].O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-].[Pb+2].[Pb+2].c1cc(-c2ccncc2)ccn1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of bis(3-carboxy-4-oxidobenzenesulfonate);bis(lead(2+));bis(2-pyridin-2-ylpyridine);4-pyridin-4-ylpyridine;dihydrate?
The InChIKey is ILORGRCQRSQEAQ-UHFFFAOYSA-J. The full InChI is InChI=1S/3C10H8N2.2C7H6O6S.2H2O.2Pb/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;;;;/h3*1-8H;2*1-3,8H,(H,9,10)(H,11,12,13);2*1H2;;/q;;;;;;;2*+2/p-4.
What are the key properties of bis(3-carboxy-4-oxidobenzenesulfonate);bis(lead(2+));bis(2-pyridin-2-ylpyridine);4-pyridin-4-ylpyridine;dihydrate?
bis(3-carboxy-4-oxidobenzenesulfonate);bis(lead(2+));bis(2-pyridin-2-ylpyridine);4-pyridin-4-ylpyridine;dihydrate has a molecular weight of 1351.33 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-carboxy-4-oxidobenzenesulfonate);bis(lead(2+));bis(2-pyridin-2-ylpyridine);4-pyridin-4-ylpyridine;dihydrate is sourced from PubChem (CID 139138858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).