tetrakis(2-(2-carboxyphenyl)benzoate);bis(cobalt(2+));bis(1,10-phenanthroline);hydrate

C80H54Co2N4O17 — CID 139066953

IUPACtetrakis(2-(2-carboxyphenyl)benzoate);bis(cobalt(2+));bis(1,10-phenanthroline);hydrate
SMILESO.O=C([O-])c1ccccc1-c1ccccc1C(=O)O.O=C([O-])c1ccccc1-c1ccccc1C(=O)O.O=C([O-])c1ccccc1-c1ccccc1C(=O)O.O=C([O-])c1ccccc1-c1ccccc1C(=O)O.[Co+2].[Co+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/4C14H10O4.2C12H8N2.2Co.H2O/c4*15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;/h4*1-8H,(H,15,16)(H,17,18);2*1-8H;;;1H2/q;;;;;;2*+2;/p-4
InChIKeyIMISHPDGLKIGHZ-UHFFFAOYSA-J
MW1461.19 g/mol
LogP10.40
Rot. Bonds12

About tetrakis(2-(2-carboxyphenyl)benzoate);bis(cobalt(2+));bis(1,10-phenanthroline);hydrate

tetrakis(2-(2-carboxyphenyl)benzoate);bis(cobalt(2+));bis(1,10-phenanthroline);hydrate (PubChem CID 139066953) has the molecular formula C80H54Co2N4O17 and a molecular weight of 1461.19 g/mol. Its IUPAC name is tetrakis(2-(2-carboxyphenyl)benzoate);bis(cobalt(2+));bis(1,10-phenanthroline);hydrate.

Molecular Properties

Compound Nametetrakis(2-(2-carboxyphenyl)benzoate);bis(cobalt(2+));bis(1,10-phenanthroline);hydrate
PubChem CID139066953
Molecular FormulaC80H54Co2N4O17
Molecular Weight1461.19 g/mol
Exact Mass1460.21
IUPAC Nametetrakis(2-(2-carboxyphenyl)benzoate);bis(cobalt(2+));bis(1,10-phenanthroline);hydrate
SMILESO.O=C([O-])c1ccccc1-c1ccccc1C(=O)O.O=C([O-])c1ccccc1-c1ccccc1C(=O)O.O=C([O-])c1ccccc1-c1ccccc1C(=O)O.O=C([O-])c1ccccc1-c1ccccc1C(=O)O.[Co+2].[Co+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/4C14H10O4.2C12H8N2.2Co.H2O/c4*15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;/h4*1-8H,(H,15,16)(H,17,18);2*1-8H;;;1H2/q;;;;;;2*+2;/p-4
InChIKeyIMISHPDGLKIGHZ-UHFFFAOYSA-J
XLogP10.40
TPSA392.78 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001461.19
LogP ≤ 510.40
H-Bond Donors ≤ 54
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(neodymium(3+));hexakis((Z)-4,4,5,5,5-pentafluoro-1-naphthalen-2-yl-1-oxopent-2-en-3-olate);bis(1,10-phenanthroline)
CID 139149220
Tetraoxidanium;bis(4-[2-(4-carboxylatophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoate);bis(nickel(2+));bis(2-pyridin-2-ylpyridine)
CID 168354232
4,4'-(1,10-Phenanthroline-3,8-diyl)dibenzoic acid
CID 91392357
4,7-Diphenyl-1,10-phenanthroline;europium;2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydroanthracen-2-yl)ethanone
CID 20606786
4,7-Diphenyl-1,10-phenanthroline;europium;2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydronaphthalen-2-yl)ethanone
CID 20606787
3-(2-Fluorocyclohexyl)-18-(4-methyl-2-pyridinyl)-13-propan-2-yl-10,13,17-triazapentacyclo[13.8.0.02,10.04,9.016,21]tricosa-1(15),2,4(9),5,7,16(21),17,19,22-nonaene-7-carboxylic acid
CID 25269887
4-({4-[3-Benzyl-8-(trifluoromethyl)quinolin-4-yl]-1h-indol-1-yl}methyl)benzoic acid
CID 68979404
Tris(dibenzoylmethane)phenanthroline europium(III)
CID 156619803
Carbanide;4,7-diphenyl-1,10-phenanthroline;europium;1,10-phenanthroline;tris(2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydroanthracen-2-yl)ethanone);2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydronaphthalen-2-yl)ethanone
CID 158217641
Carbanide;4,7-diphenyl-1,10-phenanthroline;europium;bis(2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydroanthracen-2-yl)ethanone)
CID 159325588
Carbanide;bis(4,7-diphenyl-1,10-phenanthroline);europium;1,10-phenanthroline;tris(2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydroanthracen-2-yl)ethanone);bis(2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydronaphthalen-2-yl)ethanone)
CID 161234990
Iron(II) phenanthrolinate
CID 14491537

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-(2-carboxyphenyl)benzoate);bis(cobalt(2+));bis(1,10-phenanthroline);hydrate?
The IUPAC name of tetrakis(2-(2-carboxyphenyl)benzoate);bis(cobalt(2+));bis(1,10-phenanthroline);hydrate (CID 139066953) is tetrakis(2-(2-carboxyphenyl)benzoate);bis(cobalt(2+));bis(1,10-phenanthroline);hydrate.
What is the SMILES notation for tetrakis(2-(2-carboxyphenyl)benzoate);bis(cobalt(2+));bis(1,10-phenanthroline);hydrate?
The canonical SMILES for tetrakis(2-(2-carboxyphenyl)benzoate);bis(cobalt(2+));bis(1,10-phenanthroline);hydrate is O.O=C([O-])c1ccccc1-c1ccccc1C(=O)O.O=C([O-])c1ccccc1-c1ccccc1C(=O)O.O=C([O-])c1ccccc1-c1ccccc1C(=O)O.O=C([O-])c1ccccc1-c1ccccc1C(=O)O.[Co+2].[Co+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of tetrakis(2-(2-carboxyphenyl)benzoate);bis(cobalt(2+));bis(1,10-phenanthroline);hydrate?
The InChIKey is IMISHPDGLKIGHZ-UHFFFAOYSA-J. The full InChI is InChI=1S/4C14H10O4.2C12H8N2.2Co.H2O/c4*15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;/h4*1-8H,(H,15,16)(H,17,18);2*1-8H;;;1H2/q;;;;;;2*+2;/p-4.
What are the key properties of tetrakis(2-(2-carboxyphenyl)benzoate);bis(cobalt(2+));bis(1,10-phenanthroline);hydrate?
tetrakis(2-(2-carboxyphenyl)benzoate);bis(cobalt(2+));bis(1,10-phenanthroline);hydrate has a molecular weight of 1461.19 g/mol, XLogP of 10.40, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-(2-carboxyphenyl)benzoate);bis(cobalt(2+));bis(1,10-phenanthroline);hydrate is sourced from PubChem (CID 139066953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).