dicopper;bis(benzene-1,3,5-tricarboxylic acid);tetrakis(3,5-dicarboxybenzoate);bis(1,10-phenanthroline)

C78H48Cu2N4O36 — CID 139152550

IUPACdicopper;bis(benzene-1,3,5-tricarboxylic acid);tetrakis(3,5-dicarboxybenzoate);bis(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.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.6C9H6O6.2Cu/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;/h2*1-8H;6*1-3H,(H,10,11)(H,12,13)(H,14,15);;/q;;;;;;;;2*+2/p-4
InChIKeyPSRJYQVEFQGLTP-UHFFFAOYSA-J
MW1744.33 g/mol
LogP4.91
Rot. Bonds18

About dicopper;bis(benzene-1,3,5-tricarboxylic acid);tetrakis(3,5-dicarboxybenzoate);bis(1,10-phenanthroline)

dicopper;bis(benzene-1,3,5-tricarboxylic acid);tetrakis(3,5-dicarboxybenzoate);bis(1,10-phenanthroline) (PubChem CID 139152550) has the molecular formula C78H48Cu2N4O36 and a molecular weight of 1744.33 g/mol. Its IUPAC name is dicopper;bis(benzene-1,3,5-tricarboxylic acid);tetrakis(3,5-dicarboxybenzoate);bis(1,10-phenanthroline).

Molecular Properties

Compound Namedicopper;bis(benzene-1,3,5-tricarboxylic acid);tetrakis(3,5-dicarboxybenzoate);bis(1,10-phenanthroline)
PubChem CID139152550
Molecular FormulaC78H48Cu2N4O36
Molecular Weight1744.33 g/mol
Exact Mass1742.06
IUPAC Namedicopper;bis(benzene-1,3,5-tricarboxylic acid);tetrakis(3,5-dicarboxybenzoate);bis(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.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.6C9H6O6.2Cu/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;/h2*1-8H;6*1-3H,(H,10,11)(H,12,13)(H,14,15);;/q;;;;;;;;2*+2/p-4
InChIKeyPSRJYQVEFQGLTP-UHFFFAOYSA-J
XLogP4.91
TPSA734.28 Ų
H-Bond Donors14
H-Bond Acceptors26
Rotatable Bonds18
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001744.33
LogP ≤ 54.91
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

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Related Compounds

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;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
ZINC phenanthrolinate
CID 129680858
Copper phenanthrolinate
CID 129735529
Copper(i) bis(1,10-phenanthrolinate)
CID 129761104
Iron(III) tris-(1,10-phenanthrolinate)
CID 129761151
Vanadium phenanthrolinate
CID 129794847
Ruthenium phenanthrolinate
CID 129801043
Cadmium phenanthrolinate
CID 129818634
Iron(II) tris-(1,10-phenanthrolinate) perchlorate
CID 129849860

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(benzene-1,3,5-tricarboxylic acid);tetrakis(3,5-dicarboxybenzoate);bis(1,10-phenanthroline)?
The IUPAC name of dicopper;bis(benzene-1,3,5-tricarboxylic acid);tetrakis(3,5-dicarboxybenzoate);bis(1,10-phenanthroline) (CID 139152550) is dicopper;bis(benzene-1,3,5-tricarboxylic acid);tetrakis(3,5-dicarboxybenzoate);bis(1,10-phenanthroline).
What is the SMILES notation for dicopper;bis(benzene-1,3,5-tricarboxylic acid);tetrakis(3,5-dicarboxybenzoate);bis(1,10-phenanthroline)?
The canonical SMILES for dicopper;bis(benzene-1,3,5-tricarboxylic acid);tetrakis(3,5-dicarboxybenzoate);bis(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.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of dicopper;bis(benzene-1,3,5-tricarboxylic acid);tetrakis(3,5-dicarboxybenzoate);bis(1,10-phenanthroline)?
The InChIKey is PSRJYQVEFQGLTP-UHFFFAOYSA-J. The full InChI is InChI=1S/2C12H8N2.6C9H6O6.2Cu/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;/h2*1-8H;6*1-3H,(H,10,11)(H,12,13)(H,14,15);;/q;;;;;;;;2*+2/p-4.
What are the key properties of dicopper;bis(benzene-1,3,5-tricarboxylic acid);tetrakis(3,5-dicarboxybenzoate);bis(1,10-phenanthroline)?
dicopper;bis(benzene-1,3,5-tricarboxylic acid);tetrakis(3,5-dicarboxybenzoate);bis(1,10-phenanthroline) has a molecular weight of 1744.33 g/mol, XLogP of 4.91, 18 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(benzene-1,3,5-tricarboxylic acid);tetrakis(3,5-dicarboxybenzoate);bis(1,10-phenanthroline) is sourced from PubChem (CID 139152550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).