bis(4-(4-carboxylatophenyl)benzoate);cobalt(2+);bis(N-pyridin-1-ium-4-ylpyridin-4-amine);dihydrate

C48H40CoN6O10 — CID 139194515

IUPACbis(4-(4-carboxylatophenyl)benzoate);cobalt(2+);bis(N-pyridin-1-ium-4-ylpyridin-4-amine);dihydrate
SMILESO.O.O=C([O-])c1ccc(-c2ccc(C(=O)[O-])cc2)cc1.O=C([O-])c1ccc(-c2ccc(C(=O)[O-])cc2)cc1.[Co+2].c1cc(Nc2cc[nH+]cc2)ccn1.c1cc(Nc2cc[nH+]cc2)ccn1
InChIInChI=1S/2C14H10O4.2C10H9N3.Co.2H2O/c2*15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;2*1-5-11-6-2-9(1)13-10-3-7-12-8-4-10;;;/h2*1-8H,(H,15,16)(H,17,18);2*1-8H,(H,11,12,13);;2*1H2/q;;;;+2;;/p-2
InChIKeyJWKAJLBAIDKQQI-UHFFFAOYSA-L
MW919.81 g/mol
LogP1.79
Rot. Bonds10

About bis(4-(4-carboxylatophenyl)benzoate);cobalt(2+);bis(N-pyridin-1-ium-4-ylpyridin-4-amine);dihydrate

bis(4-(4-carboxylatophenyl)benzoate);cobalt(2+);bis(N-pyridin-1-ium-4-ylpyridin-4-amine);dihydrate (PubChem CID 139194515) has the molecular formula C48H40CoN6O10 and a molecular weight of 919.81 g/mol. Its IUPAC name is bis(4-(4-carboxylatophenyl)benzoate);cobalt(2+);bis(N-pyridin-1-ium-4-ylpyridin-4-amine);dihydrate.

Molecular Properties

Compound Namebis(4-(4-carboxylatophenyl)benzoate);cobalt(2+);bis(N-pyridin-1-ium-4-ylpyridin-4-amine);dihydrate
PubChem CID139194515
Molecular FormulaC48H40CoN6O10
Molecular Weight919.81 g/mol
Exact Mass919.21
IUPAC Namebis(4-(4-carboxylatophenyl)benzoate);cobalt(2+);bis(N-pyridin-1-ium-4-ylpyridin-4-amine);dihydrate
SMILESO.O.O=C([O-])c1ccc(-c2ccc(C(=O)[O-])cc2)cc1.O=C([O-])c1ccc(-c2ccc(C(=O)[O-])cc2)cc1.[Co+2].c1cc(Nc2cc[nH+]cc2)ccn1.c1cc(Nc2cc[nH+]cc2)ccn1
InChIInChI=1S/2C14H10O4.2C10H9N3.Co.2H2O/c2*15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;2*1-5-11-6-2-9(1)13-10-3-7-12-8-4-10;;;/h2*1-8H,(H,15,16)(H,17,18);2*1-8H,(H,11,12,13);;2*1H2/q;;;;+2;;/p-2
InChIKeyJWKAJLBAIDKQQI-UHFFFAOYSA-L
XLogP1.79
TPSA301.64 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.81
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

Porphirin
CID 135507718
4-Aminopyridinium 4-aminobenzoate dihydrate
CID 139060701
5,15-Di(4-pyridyl)-10,20-di(4-carboxyphenyl)porphine
CID 136249062
4-[5,6-Diiodo-10,15,20-tris(4-methyl-2-pyridinyl)-21,24-dihydroporphyrin-5-yl]benzoic acid
CID 91102476
Pyridinium acetate butyrate chloride formate benzoate acetate
CID 129822100
5,10-Di(4-carboxyphenyl)-15,20-di(4-pyridyl) porphyrin
CID 137326579
2-Methylpyridinium 2-carboxybenzoate-benzene-1,2-dicarboxylic acid (2/1)
CID 139048730
5-(3,5-Dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-(2-pyridin-4-ylethyl)pyridine)
CID 139051405
2,2'-Bipyridinium salt of benzene-1,2,4,5-tetracarboxylic acid
CID 139055226
4-Aminopyridinium 2-(anthracen-9-yl)-3-oxo-3H-inden-1-olate monohydrate
CID 139061095
Tetrakis(4-aminopyridinium) perylene-3,4,9,10-tetracarboxylate octahydrate
CID 139061855
Benzene-1,2,4,5-tetracarboxylic acid-4,4'-bipyridyl (1/2)
CID 139063403

Frequently Asked Questions

What is the IUPAC name of bis(4-(4-carboxylatophenyl)benzoate);cobalt(2+);bis(N-pyridin-1-ium-4-ylpyridin-4-amine);dihydrate?
The IUPAC name of bis(4-(4-carboxylatophenyl)benzoate);cobalt(2+);bis(N-pyridin-1-ium-4-ylpyridin-4-amine);dihydrate (CID 139194515) is bis(4-(4-carboxylatophenyl)benzoate);cobalt(2+);bis(N-pyridin-1-ium-4-ylpyridin-4-amine);dihydrate.
What is the SMILES notation for bis(4-(4-carboxylatophenyl)benzoate);cobalt(2+);bis(N-pyridin-1-ium-4-ylpyridin-4-amine);dihydrate?
The canonical SMILES for bis(4-(4-carboxylatophenyl)benzoate);cobalt(2+);bis(N-pyridin-1-ium-4-ylpyridin-4-amine);dihydrate is O.O.O=C([O-])c1ccc(-c2ccc(C(=O)[O-])cc2)cc1.O=C([O-])c1ccc(-c2ccc(C(=O)[O-])cc2)cc1.[Co+2].c1cc(Nc2cc[nH+]cc2)ccn1.c1cc(Nc2cc[nH+]cc2)ccn1.
What is the InChIKey of bis(4-(4-carboxylatophenyl)benzoate);cobalt(2+);bis(N-pyridin-1-ium-4-ylpyridin-4-amine);dihydrate?
The InChIKey is JWKAJLBAIDKQQI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H10O4.2C10H9N3.Co.2H2O/c2*15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;2*1-5-11-6-2-9(1)13-10-3-7-12-8-4-10;;;/h2*1-8H,(H,15,16)(H,17,18);2*1-8H,(H,11,12,13);;2*1H2/q;;;;+2;;/p-2.
What are the key properties of bis(4-(4-carboxylatophenyl)benzoate);cobalt(2+);bis(N-pyridin-1-ium-4-ylpyridin-4-amine);dihydrate?
bis(4-(4-carboxylatophenyl)benzoate);cobalt(2+);bis(N-pyridin-1-ium-4-ylpyridin-4-amine);dihydrate has a molecular weight of 919.81 g/mol, XLogP of 1.79, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(4-carboxylatophenyl)benzoate);cobalt(2+);bis(N-pyridin-1-ium-4-ylpyridin-4-amine);dihydrate is sourced from PubChem (CID 139194515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).