bis(manganese(2+));tetrakis(2-pyridin-2-ylpyridine);bis(3-sulfonatobenzoate);dihydrate

C54H44Mn2N8O12S2 — CID 139070052

IUPACbis(manganese(2+));tetrakis(2-pyridin-2-ylpyridine);bis(3-sulfonatobenzoate);dihydrate
SMILESO.O.O=C([O-])c1cccc(S(=O)(=O)[O-])c1.O=C([O-])c1cccc(S(=O)(=O)[O-])c1.[Mn+2].[Mn+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/4C10H8N2.2C7H6O5S.2Mn.2H2O/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*8-7(9)5-2-1-3-6(4-5)13(10,11)12;;;;/h4*1-8H;2*1-4H,(H,8,9)(H,10,11,12);;;2*1H2/q;;;;;;2*+2;;/p-4
InChIKeyMSJKEKAQIWQHHA-UHFFFAOYSA-J
MW1171.00 g/mol
LogP4.83
Rot. Bonds8

About bis(manganese(2+));tetrakis(2-pyridin-2-ylpyridine);bis(3-sulfonatobenzoate);dihydrate

bis(manganese(2+));tetrakis(2-pyridin-2-ylpyridine);bis(3-sulfonatobenzoate);dihydrate (PubChem CID 139070052) has the molecular formula C54H44Mn2N8O12S2 and a molecular weight of 1171.00 g/mol. Its IUPAC name is bis(manganese(2+));tetrakis(2-pyridin-2-ylpyridine);bis(3-sulfonatobenzoate);dihydrate.

Molecular Properties

Compound Namebis(manganese(2+));tetrakis(2-pyridin-2-ylpyridine);bis(3-sulfonatobenzoate);dihydrate
PubChem CID139070052
Molecular FormulaC54H44Mn2N8O12S2
Molecular Weight1171.00 g/mol
Exact Mass1170.13
IUPAC Namebis(manganese(2+));tetrakis(2-pyridin-2-ylpyridine);bis(3-sulfonatobenzoate);dihydrate
SMILESO.O.O=C([O-])c1cccc(S(=O)(=O)[O-])c1.O=C([O-])c1cccc(S(=O)(=O)[O-])c1.[Mn+2].[Mn+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/4C10H8N2.2C7H6O5S.2Mn.2H2O/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*8-7(9)5-2-1-3-6(4-5)13(10,11)12;;;;/h4*1-8H;2*1-4H,(H,8,9)(H,10,11,12);;;2*1H2/q;;;;;;2*+2;;/p-4
InChIKeyMSJKEKAQIWQHHA-UHFFFAOYSA-J
XLogP4.83
TPSA360.78 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001171.00
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

Dicopper;bis(1,1-dioxo-1,2-benzothiazol-2-id-3-one);bis(1,1-dioxo-1,2-benzothiazol-3-olate);tetrakis(2-pyridin-2-ylpyridine);tetrahydrate
CID 139056033
mu-Terephthalato-bis[bis(2,2'-bipyridine)copper(II)] diperchlorate dihydrate
CID 139067420
Bis(2,2'-bipyridine-kappa^2^N,N')(4-methylbenzoato-kappa^2^O,O')copper(II) iodide hemihydrate
CID 139075222
Bis(di-2-pyridylmethanediol-kappa^3^N,O,N')nickel(II) dibenzoate
CID 139079602
Bis(mu-2-benzoylbenzoato-kappa^2^O:O')bis[bis(2,2'-bipyridine-kappa^2^N,N')manganese(II)] bis(perchlorate)
CID 139087926
Dicopper;tetrakis(oxygen(2-));tetrakis(2-pyridin-2-ylpyridine);tetrakis(2-sulfonatobenzoate);uranium;dihydrate
CID 139138285
Bis(3-carboxy-4-oxidobenzenesulfonate);bis(lead(2+));bis(2-pyridin-2-ylpyridine);4-pyridin-4-ylpyridine;dihydrate
CID 139138858
2,4-Dicarboxy-5-sulfonatobenzoate;nickel(2+);tris(2-pyridin-2-ylpyridine);pentahydrate
CID 139174081
Dicopper;bis(2,6-dipyridin-2-ylpyridine);dibenzoate;diperchlorate
CID 139203679
(saccharinato)aquabis(2,2'-bipyridene)manganese(II)saccharinate
CID 168307663
(1,2-benzisothiazol-3(2H)-one-1,1-dioxide)aquabis(2,2'-bipyridine) cobalt(II)1,2-benzisothiazol-3(2H)-one-1,1-dioxide
CID 168307716
Bis(mu-4-carboxy-2-sulfonatobenzoato)bis[aqua(2,2'-bipyridyl)manganese(II)]
CID 168307882

Frequently Asked Questions

What is the IUPAC name of bis(manganese(2+));tetrakis(2-pyridin-2-ylpyridine);bis(3-sulfonatobenzoate);dihydrate?
The IUPAC name of bis(manganese(2+));tetrakis(2-pyridin-2-ylpyridine);bis(3-sulfonatobenzoate);dihydrate (CID 139070052) is bis(manganese(2+));tetrakis(2-pyridin-2-ylpyridine);bis(3-sulfonatobenzoate);dihydrate.
What is the SMILES notation for bis(manganese(2+));tetrakis(2-pyridin-2-ylpyridine);bis(3-sulfonatobenzoate);dihydrate?
The canonical SMILES for bis(manganese(2+));tetrakis(2-pyridin-2-ylpyridine);bis(3-sulfonatobenzoate);dihydrate is O.O.O=C([O-])c1cccc(S(=O)(=O)[O-])c1.O=C([O-])c1cccc(S(=O)(=O)[O-])c1.[Mn+2].[Mn+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of bis(manganese(2+));tetrakis(2-pyridin-2-ylpyridine);bis(3-sulfonatobenzoate);dihydrate?
The InChIKey is MSJKEKAQIWQHHA-UHFFFAOYSA-J. The full InChI is InChI=1S/4C10H8N2.2C7H6O5S.2Mn.2H2O/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*8-7(9)5-2-1-3-6(4-5)13(10,11)12;;;;/h4*1-8H;2*1-4H,(H,8,9)(H,10,11,12);;;2*1H2/q;;;;;;2*+2;;/p-4.
What are the key properties of bis(manganese(2+));tetrakis(2-pyridin-2-ylpyridine);bis(3-sulfonatobenzoate);dihydrate?
bis(manganese(2+));tetrakis(2-pyridin-2-ylpyridine);bis(3-sulfonatobenzoate);dihydrate has a molecular weight of 1171.00 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(manganese(2+));tetrakis(2-pyridin-2-ylpyridine);bis(3-sulfonatobenzoate);dihydrate is sourced from PubChem (CID 139070052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).