bis(4-carboxybenzenesulfonate);manganese(2+);bis(1,10-phenanthroline)

C38H26MnN4O10S2 — CID 139067649

IUPACbis(4-carboxybenzenesulfonate);manganese(2+);bis(1,10-phenanthroline)
SMILESO=C(O)c1ccc(S(=O)(=O)[O-])cc1.O=C(O)c1ccc(S(=O)(=O)[O-])cc1.[Mn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C7H6O5S.Mn/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*8-7(9)5-1-3-6(4-2-5)13(10,11)12;/h2*1-8H;2*1-4H,(H,8,9)(H,10,11,12);/q;;;;+2/p-2
InChIKeyPUFRYEDBAKVPIZ-UHFFFAOYSA-L
MW817.72 g/mol
LogP6.14
Rot. Bonds4

About bis(4-carboxybenzenesulfonate);manganese(2+);bis(1,10-phenanthroline)

bis(4-carboxybenzenesulfonate);manganese(2+);bis(1,10-phenanthroline) (PubChem CID 139067649) has the molecular formula C38H26MnN4O10S2 and a molecular weight of 817.72 g/mol. Its IUPAC name is bis(4-carboxybenzenesulfonate);manganese(2+);bis(1,10-phenanthroline).

Molecular Properties

Compound Namebis(4-carboxybenzenesulfonate);manganese(2+);bis(1,10-phenanthroline)
PubChem CID139067649
Molecular FormulaC38H26MnN4O10S2
Molecular Weight817.72 g/mol
Exact Mass817.05
IUPAC Namebis(4-carboxybenzenesulfonate);manganese(2+);bis(1,10-phenanthroline)
SMILESO=C(O)c1ccc(S(=O)(=O)[O-])cc1.O=C(O)c1ccc(S(=O)(=O)[O-])cc1.[Mn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C7H6O5S.Mn/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*8-7(9)5-1-3-6(4-2-5)13(10,11)12;/h2*1-8H;2*1-4H,(H,8,9)(H,10,11,12);/q;;;;+2/p-2
InChIKeyPUFRYEDBAKVPIZ-UHFFFAOYSA-L
XLogP6.14
TPSA240.56 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.72
LogP ≤ 56.14
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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Related Compounds

Cobalt(II) phenanthroline-benzoate
CID 129865376
Bis(1,10-phenanthroline-kappa^2^N,N')platinum(II) bis(3-carboxybenzenesulfonate) dihydrate
CID 139048094
Bis(1,1-dioxo-1,2-benzothiazol-3-olate);1,1-dioxo-1,2-benzothiazol-3-one;iron(2+);tris(1,10-phenanthroline);hexahydrate
CID 139058078
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
Tetra-mu-benzoato-O:O'-bis[(benzoato-O,O')(1,10-phenanthroline-N,N')-lanthanum(III)]
CID 139064772
mu-Aqua-bis(mu-2'-carboxybiphenyl-2-carboxylato-kappa^2^O:O')bis[bis(2'-carboxybiphenyl-2-carboxylato-kappaO)(1,10-phenanthroline-kappa^2^N,N')cobalt(II)]
CID 139066953
Di-mu-hydroxo-bis[aqua(1,10-phenanthroline-kappa^2^N,N')copper(II)] terephthalate octahydrate
CID 139067860
Lead(2+);1,10-phenanthroline;3-sulfonatobenzoate;hydrate
CID 139068548
Bis(3,5-dicarboxybenzoato-kappa^2^O,O')(1,10-phenanthroline)cobalt(II)
CID 139068596
mu-Aqua-kappa^2^O:O-di-mu-phenylacetato-kappa^2^O:O'-bis[(1,10-phenanthroline-kappa^2^N,N')(phenylacetato-kappaO)cobalt(II)]
CID 139068707
Zn(ba)2(phen)
CID 139069326

Frequently Asked Questions

What is the IUPAC name of bis(4-carboxybenzenesulfonate);manganese(2+);bis(1,10-phenanthroline)?
The IUPAC name of bis(4-carboxybenzenesulfonate);manganese(2+);bis(1,10-phenanthroline) (CID 139067649) is bis(4-carboxybenzenesulfonate);manganese(2+);bis(1,10-phenanthroline).
What is the SMILES notation for bis(4-carboxybenzenesulfonate);manganese(2+);bis(1,10-phenanthroline)?
The canonical SMILES for bis(4-carboxybenzenesulfonate);manganese(2+);bis(1,10-phenanthroline) is O=C(O)c1ccc(S(=O)(=O)[O-])cc1.O=C(O)c1ccc(S(=O)(=O)[O-])cc1.[Mn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of bis(4-carboxybenzenesulfonate);manganese(2+);bis(1,10-phenanthroline)?
The InChIKey is PUFRYEDBAKVPIZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H8N2.2C7H6O5S.Mn/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*8-7(9)5-1-3-6(4-2-5)13(10,11)12;/h2*1-8H;2*1-4H,(H,8,9)(H,10,11,12);/q;;;;+2/p-2.
What are the key properties of bis(4-carboxybenzenesulfonate);manganese(2+);bis(1,10-phenanthroline)?
bis(4-carboxybenzenesulfonate);manganese(2+);bis(1,10-phenanthroline) has a molecular weight of 817.72 g/mol, XLogP of 6.14, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-carboxybenzenesulfonate);manganese(2+);bis(1,10-phenanthroline) is sourced from PubChem (CID 139067649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).