bis(4-carboxy-2-(3-carboxy-5-carboxylatophenyl)benzoate);bis(manganese(2+));tetrakis(1,10-phenanthroline);hexahydrate

C80H60Mn2N8O22 — CID 139147831

About bis(4-carboxy-2-(3-carboxy-5-carboxylatophenyl)benzoate);bis(manganese(2+));tetrakis(1,10-phenanthroline);hexahydrate

bis(4-carboxy-2-(3-carboxy-5-carboxylatophenyl)benzoate);bis(manganese(2+));tetrakis(1,10-phenanthroline);hexahydrate (PubChem CID 139147831) has the molecular formula C80H60Mn2N8O22 and a molecular weight of 1595.27 g/mol. Its IUPAC name is bis(4-carboxy-2-(3-carboxy-5-carboxylatophenyl)benzoate);bis(manganese(2+));tetrakis(1,10-phenanthroline);hexahydrate.

Molecular Properties

• Compound Name: bis(4-carboxy-2-(3-carboxy-5-carboxylatophenyl)benzoate);bis(manganese(2+));tetrakis(1,10-phenanthroline);hexahydrate
• PubChem CID: 139147831
• Molecular Formula: C80H60Mn2N8O22
• Molecular Weight: 1595.27 g/mol
• Exact Mass: 1594.26
• IUPAC Name: bis(4-carboxy-2-(3-carboxy-5-carboxylatophenyl)benzoate);bis(manganese(2+));tetrakis(1,10-phenanthroline);hexahydrate
• SMILES: O.O.O.O.O.O.O=C([O-])c1cc(C(=O)O)cc(-c2cc(C(=O)O)ccc2C(=O)[O-])c1.O=C([O-])c1cc(C(=O)O)cc(-c2cc(C(=O)O)ccc2C(=O)[O-])c1.[Mn+2].[Mn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
• InChI: InChI=1S/2C16H10O8.4C12H8N2.2Mn.6H2O/c2*17-13(18)7-1-2-11(16(23)24)12(6-7)8-3-9(14(19)20)5-10(4-8)15(21)22;4*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;;;;;/h2*1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24);4*1-8H;;;6*1H2/q;;;;;;2*+2;;;;;;/p-4
• InChIKey: FKFOVSDJYWFKQM-UHFFFAOYSA-J
• XLogP: 5.13
• TPSA: 601.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1595.27
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(4-carboxy-2-(3-carboxy-5-carboxylatophenyl)benzoate);bis(manganese(2+));tetrakis(1,10-phenanthroline);hexahydrate?

The IUPAC name of bis(4-carboxy-2-(3-carboxy-5-carboxylatophenyl)benzoate);bis(manganese(2+));tetrakis(1,10-phenanthroline);hexahydrate (CID 139147831) is bis(4-carboxy-2-(3-carboxy-5-carboxylatophenyl)benzoate);bis(manganese(2+));tetrakis(1,10-phenanthroline);hexahydrate.

What is the SMILES notation for bis(4-carboxy-2-(3-carboxy-5-carboxylatophenyl)benzoate);bis(manganese(2+));tetrakis(1,10-phenanthroline);hexahydrate?

The canonical SMILES for bis(4-carboxy-2-(3-carboxy-5-carboxylatophenyl)benzoate);bis(manganese(2+));tetrakis(1,10-phenanthroline);hexahydrate is O.O.O.O.O.O.O=C([O-])c1cc(C(=O)O)cc(-c2cc(C(=O)O)ccc2C(=O)[O-])c1.O=C([O-])c1cc(C(=O)O)cc(-c2cc(C(=O)O)ccc2C(=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-carboxy-2-(3-carboxy-5-carboxylatophenyl)benzoate);bis(manganese(2+));tetrakis(1,10-phenanthroline);hexahydrate?

The InChIKey is FKFOVSDJYWFKQM-UHFFFAOYSA-J. The full InChI is InChI=1S/2C16H10O8.4C12H8N2.2Mn.6H2O/c2*17-13(18)7-1-2-11(16(23)24)12(6-7)8-3-9(14(19)20)5-10(4-8)15(21)22;4*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;;;;;/h2*1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24);4*1-8H;;;6*1H2/q;;;;;;2*+2;;;;;;/p-4.

What are the key properties of bis(4-carboxy-2-(3-carboxy-5-carboxylatophenyl)benzoate);bis(manganese(2+));tetrakis(1,10-phenanthroline);hexahydrate?

bis(4-carboxy-2-(3-carboxy-5-carboxylatophenyl)benzoate);bis(manganese(2+));tetrakis(1,10-phenanthroline);hexahydrate has a molecular weight of 1595.27 g/mol, XLogP of 5.13, 10 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-carboxy-2-(3-carboxy-5-carboxylatophenyl)benzoate);bis(manganese(2+));tetrakis(1,10-phenanthroline);hexahydrate is sourced from PubChem (CID 139147831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).