cobalt(2+);bis(3,5-dicarboxybenzoate);1,10-phenanthroline

C30H18CoN2O12 — CID 139068596

IUPACcobalt(2+);bis(3,5-dicarboxybenzoate);1,10-phenanthroline
SMILESO=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.[Co+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.2C9H6O6.Co/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;/h1-8H;2*1-3H,(H,10,11)(H,12,13)(H,14,15);/q;;;+2/p-2
InChIKeyNPFZIPCLZLXEBR-UHFFFAOYSA-L
MW657.41 g/mol
LogP1.67
Rot. Bonds6

About cobalt(2+);bis(3,5-dicarboxybenzoate);1,10-phenanthroline

cobalt(2+);bis(3,5-dicarboxybenzoate);1,10-phenanthroline (PubChem CID 139068596) has the molecular formula C30H18CoN2O12 and a molecular weight of 657.41 g/mol. Its IUPAC name is cobalt(2+);bis(3,5-dicarboxybenzoate);1,10-phenanthroline.

Molecular Properties

Compound Namecobalt(2+);bis(3,5-dicarboxybenzoate);1,10-phenanthroline
PubChem CID139068596
Molecular FormulaC30H18CoN2O12
Molecular Weight657.41 g/mol
Exact Mass657.02
IUPAC Namecobalt(2+);bis(3,5-dicarboxybenzoate);1,10-phenanthroline
SMILESO=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.[Co+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.2C9H6O6.Co/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;/h1-8H;2*1-3H,(H,10,11)(H,12,13)(H,14,15);/q;;;+2/p-2
InChIKeyNPFZIPCLZLXEBR-UHFFFAOYSA-L
XLogP1.67
TPSA255.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.41
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-(8-(3-Nitrophenyl)-(1,7)naphthyridin-6-yl)benzoic acid
CID 9999276
Nvp abe171
CID 9799389
3-Cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carboxylic acid
CID 514262
6-(4-Carboxyphenyl)-8-(3-cyanophenyl)-1,7-naphthyridine
CID 9928390
5-Phenylbenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25253303
4-(8-Ethyl-1,7-naphthyridin-6-yl)benzoic acid
CID 53237026
1,10-Phenanthroline-2-carboxylic acid
CID 99561
3-[[1-[(3-Carboxyphenyl)methyl]indol-6-yl]methyl]benzoic acid
CID 46882046
3-[[1-(3-Carboxyphenyl)indol-6-yl]methyl]benzoic acid
CID 46882048
3-(Naphth-2-yl)quinoxaline-5-carboxylic acid
CID 16740745
4-[2-[[3-Methyl-1-(quinolin-2-ylmethyl)indole-6-carbonyl]amino]ethyl]benzoic acid
CID 44352244
4-(3H-Pyrrolo[2,3-c]quinolin-4-yl)benzoic acid
CID 145957231

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);bis(3,5-dicarboxybenzoate);1,10-phenanthroline?
The IUPAC name of cobalt(2+);bis(3,5-dicarboxybenzoate);1,10-phenanthroline (CID 139068596) is cobalt(2+);bis(3,5-dicarboxybenzoate);1,10-phenanthroline.
What is the SMILES notation for cobalt(2+);bis(3,5-dicarboxybenzoate);1,10-phenanthroline?
The canonical SMILES for cobalt(2+);bis(3,5-dicarboxybenzoate);1,10-phenanthroline is O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.[Co+2].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of cobalt(2+);bis(3,5-dicarboxybenzoate);1,10-phenanthroline?
The InChIKey is NPFZIPCLZLXEBR-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H8N2.2C9H6O6.Co/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;/h1-8H;2*1-3H,(H,10,11)(H,12,13)(H,14,15);/q;;;+2/p-2.
What are the key properties of cobalt(2+);bis(3,5-dicarboxybenzoate);1,10-phenanthroline?
cobalt(2+);bis(3,5-dicarboxybenzoate);1,10-phenanthroline has a molecular weight of 657.41 g/mol, XLogP of 1.67, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);bis(3,5-dicarboxybenzoate);1,10-phenanthroline is sourced from PubChem (CID 139068596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).