bis(4-bromobenzene-1,3-dicarboxylate);bis(manganese(2+));tetrakis(1,10-phenanthroline);tetrahydrate

C64H46Br2Mn2N8O12 — CID 139067490

IUPACbis(4-bromobenzene-1,3-dicarboxylate);bis(manganese(2+));tetrakis(1,10-phenanthroline);tetrahydrate
SMILESO.O.O.O.O=C([O-])c1ccc(Br)c(C(=O)[O-])c1.O=C([O-])c1ccc(Br)c(C(=O)[O-])c1.[Mn+2].[Mn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/4C12H8N2.2C8H5BrO4.2Mn.4H2O/c4*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*9-6-2-1-4(7(10)11)3-5(6)8(12)13;;;;;;/h4*1-8H;2*1-3H,(H,10,11)(H,12,13);;;4*1H2/q;;;;;;2*+2;;;;/p-4
InChIKeyKRYXPXVZWKPQNN-UHFFFAOYSA-J
MW1388.80 g/mol
LogP6.18
Rot. Bonds4

About bis(4-bromobenzene-1,3-dicarboxylate);bis(manganese(2+));tetrakis(1,10-phenanthroline);tetrahydrate

bis(4-bromobenzene-1,3-dicarboxylate);bis(manganese(2+));tetrakis(1,10-phenanthroline);tetrahydrate (PubChem CID 139067490) has the molecular formula C64H46Br2Mn2N8O12 and a molecular weight of 1388.80 g/mol. Its IUPAC name is bis(4-bromobenzene-1,3-dicarboxylate);bis(manganese(2+));tetrakis(1,10-phenanthroline);tetrahydrate.

Molecular Properties

Compound Namebis(4-bromobenzene-1,3-dicarboxylate);bis(manganese(2+));tetrakis(1,10-phenanthroline);tetrahydrate
PubChem CID139067490
Molecular FormulaC64H46Br2Mn2N8O12
Molecular Weight1388.80 g/mol
Exact Mass1386.04
IUPAC Namebis(4-bromobenzene-1,3-dicarboxylate);bis(manganese(2+));tetrakis(1,10-phenanthroline);tetrahydrate
SMILESO.O.O.O.O=C([O-])c1ccc(Br)c(C(=O)[O-])c1.O=C([O-])c1ccc(Br)c(C(=O)[O-])c1.[Mn+2].[Mn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/4C12H8N2.2C8H5BrO4.2Mn.4H2O/c4*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*9-6-2-1-4(7(10)11)3-5(6)8(12)13;;;;;;/h4*1-8H;2*1-3H,(H,10,11)(H,12,13);;;4*1H2/q;;;;;;2*+2;;;;/p-4
InChIKeyKRYXPXVZWKPQNN-UHFFFAOYSA-J
XLogP6.18
TPSA389.64 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001388.80
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

Bis[copper(I)-di-1,10-phenanthroline)]terephthalate bisperchlorate
CID 139057769
Tris(1,10-phenanthroline-kappa^2^N,N')iron(II) bis(2,4,5-tricarboxybenzoate) monohydrate
CID 139061391
tris(dibenzoylmethanido)(o-phenanthroline)europium(III)
CID 139065699
Bis(cobalt(2+));tetrakis(4-methylbenzoate);bis(1,10-phenanthroline);hydrate
CID 139070268
mu-Oxalato-kappa^2^O^1^,O^2^:kappa^2^O^1'^,O^2'^-bis[(3,5-dicarboxybenzoato-kappa^2^O^1^,O^1'^)(1,10-phenanthroline-kappa^2^N,N')copper(II)]
CID 139071821
mu-Aqua-bis(mu-4-methylbenzoato-kappa^2^O:O')bis[(4-methylbenzoato-kappaO)(1,10-phenanthroline-kappa^2^N,N')iron(II)]
CID 139074740
mu-aqua-kappa^2^O:O-di-mu-4-methylbenzoatokappa^4^O:O'-bis[(4-methylbenzoato-kappaO)(1,10-phenanthroline-kappa^2^N,N')nickel(II)]
CID 139074951
(mu-2',6'-Dicarboxybiphenyl-2,6-dicarboxylato)bis[(1,10-phenanthroline)silver(I)]
CID 139079790
Tris(1,10-phenanthroline-kappa^2^N,N')nickel(II) bis(2,4,5-tricarboxybenzoate) monohydrate
CID 139082419
Bis(4-carboxy-2-(3-carboxy-5-carboxylatophenyl)benzoate);bis(manganese(2+));tetrakis(1,10-phenanthroline);hexahydrate
CID 139147831
tetra(benzene-1-carboxylate-3,5-carboxylic acid)bis(1,10-phenanthroline) dicopper(II)benzene-1,3,5-carboxylic acid
CID 139152550
Ethanol;bis(manganese(2+));bis(2-methylbenzoate);tetrakis(1,10-phenanthroline);diperchlorate
CID 139162433

Frequently Asked Questions

What is the IUPAC name of bis(4-bromobenzene-1,3-dicarboxylate);bis(manganese(2+));tetrakis(1,10-phenanthroline);tetrahydrate?
The IUPAC name of bis(4-bromobenzene-1,3-dicarboxylate);bis(manganese(2+));tetrakis(1,10-phenanthroline);tetrahydrate (CID 139067490) is bis(4-bromobenzene-1,3-dicarboxylate);bis(manganese(2+));tetrakis(1,10-phenanthroline);tetrahydrate.
What is the SMILES notation for bis(4-bromobenzene-1,3-dicarboxylate);bis(manganese(2+));tetrakis(1,10-phenanthroline);tetrahydrate?
The canonical SMILES for bis(4-bromobenzene-1,3-dicarboxylate);bis(manganese(2+));tetrakis(1,10-phenanthroline);tetrahydrate is O.O.O.O.O=C([O-])c1ccc(Br)c(C(=O)[O-])c1.O=C([O-])c1ccc(Br)c(C(=O)[O-])c1.[Mn+2].[Mn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of bis(4-bromobenzene-1,3-dicarboxylate);bis(manganese(2+));tetrakis(1,10-phenanthroline);tetrahydrate?
The InChIKey is KRYXPXVZWKPQNN-UHFFFAOYSA-J. The full InChI is InChI=1S/4C12H8N2.2C8H5BrO4.2Mn.4H2O/c4*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*9-6-2-1-4(7(10)11)3-5(6)8(12)13;;;;;;/h4*1-8H;2*1-3H,(H,10,11)(H,12,13);;;4*1H2/q;;;;;;2*+2;;;;/p-4.
What are the key properties of bis(4-bromobenzene-1,3-dicarboxylate);bis(manganese(2+));tetrakis(1,10-phenanthroline);tetrahydrate?
bis(4-bromobenzene-1,3-dicarboxylate);bis(manganese(2+));tetrakis(1,10-phenanthroline);tetrahydrate has a molecular weight of 1388.80 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-bromobenzene-1,3-dicarboxylate);bis(manganese(2+));tetrakis(1,10-phenanthroline);tetrahydrate is sourced from PubChem (CID 139067490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).