bis(3-carboxybenzenesulfonate);bis(1,10-phenanthroline);platinum(2+);dihydrate

C38H30N4O12PtS2 — CID 139048094

IUPACbis(3-carboxybenzenesulfonate);bis(1,10-phenanthroline);platinum(2+);dihydrate
SMILESO.O.O=C(O)c1cccc(S(=O)(=O)[O-])c1.O=C(O)c1cccc(S(=O)(=O)[O-])c1.[Pt+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C7H6O5S.2H2O.Pt/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*8-7(9)5-2-1-3-6(4-5)13(10,11)12;;;/h2*1-8H;2*1-4H,(H,8,9)(H,10,11,12);2*1H2;/q;;;;;;+2/p-2
InChIKeyURNPLQQAQYDUFA-UHFFFAOYSA-L
MW993.89 g/mol
LogP4.49
Rot. Bonds4

About bis(3-carboxybenzenesulfonate);bis(1,10-phenanthroline);platinum(2+);dihydrate

bis(3-carboxybenzenesulfonate);bis(1,10-phenanthroline);platinum(2+);dihydrate (PubChem CID 139048094) has the molecular formula C38H30N4O12PtS2 and a molecular weight of 993.89 g/mol. Its IUPAC name is bis(3-carboxybenzenesulfonate);bis(1,10-phenanthroline);platinum(2+);dihydrate.

Molecular Properties

Compound Namebis(3-carboxybenzenesulfonate);bis(1,10-phenanthroline);platinum(2+);dihydrate
PubChem CID139048094
Molecular FormulaC38H30N4O12PtS2
Molecular Weight993.89 g/mol
Exact Mass993.09
IUPAC Namebis(3-carboxybenzenesulfonate);bis(1,10-phenanthroline);platinum(2+);dihydrate
SMILESO.O.O=C(O)c1cccc(S(=O)(=O)[O-])c1.O=C(O)c1cccc(S(=O)(=O)[O-])c1.[Pt+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C7H6O5S.2H2O.Pt/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*8-7(9)5-2-1-3-6(4-5)13(10,11)12;;;/h2*1-8H;2*1-4H,(H,8,9)(H,10,11,12);2*1H2;/q;;;;;;+2/p-2
InChIKeyURNPLQQAQYDUFA-UHFFFAOYSA-L
XLogP4.49
TPSA303.56 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.89
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of bis(3-carboxybenzenesulfonate);bis(1,10-phenanthroline);platinum(2+);dihydrate?
The IUPAC name of bis(3-carboxybenzenesulfonate);bis(1,10-phenanthroline);platinum(2+);dihydrate (CID 139048094) is bis(3-carboxybenzenesulfonate);bis(1,10-phenanthroline);platinum(2+);dihydrate.
What is the SMILES notation for bis(3-carboxybenzenesulfonate);bis(1,10-phenanthroline);platinum(2+);dihydrate?
The canonical SMILES for bis(3-carboxybenzenesulfonate);bis(1,10-phenanthroline);platinum(2+);dihydrate is O.O.O=C(O)c1cccc(S(=O)(=O)[O-])c1.O=C(O)c1cccc(S(=O)(=O)[O-])c1.[Pt+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of bis(3-carboxybenzenesulfonate);bis(1,10-phenanthroline);platinum(2+);dihydrate?
The InChIKey is URNPLQQAQYDUFA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H8N2.2C7H6O5S.2H2O.Pt/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*8-7(9)5-2-1-3-6(4-5)13(10,11)12;;;/h2*1-8H;2*1-4H,(H,8,9)(H,10,11,12);2*1H2;/q;;;;;;+2/p-2.
What are the key properties of bis(3-carboxybenzenesulfonate);bis(1,10-phenanthroline);platinum(2+);dihydrate?
bis(3-carboxybenzenesulfonate);bis(1,10-phenanthroline);platinum(2+);dihydrate has a molecular weight of 993.89 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-carboxybenzenesulfonate);bis(1,10-phenanthroline);platinum(2+);dihydrate is sourced from PubChem (CID 139048094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).