copper;bis(3-amino-4-carboxybenzenesulfonate);bis(1,10-phenanthroline);hydrate

C38H30CuN6O11S2 — CID 139062072

IUPACcopper;bis(3-amino-4-carboxybenzenesulfonate);bis(1,10-phenanthroline);hydrate
SMILESNc1cc(S(=O)(=O)[O-])ccc1C(=O)O.Nc1cc(S(=O)(=O)[O-])ccc1C(=O)O.O.[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C7H7NO5S.Cu.H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*8-6-3-4(14(11,12)13)1-2-5(6)7(9)10;;/h2*1-8H;2*1-3H,8H2,(H,9,10)(H,11,12,13);;1H2/q;;;;+2;/p-2
InChIKeyFVGIJKRALWXNFQ-UHFFFAOYSA-L
MW874.37 g/mol
LogP4.48
Rot. Bonds4

About copper;bis(3-amino-4-carboxybenzenesulfonate);bis(1,10-phenanthroline);hydrate

copper;bis(3-amino-4-carboxybenzenesulfonate);bis(1,10-phenanthroline);hydrate (PubChem CID 139062072) has the molecular formula C38H30CuN6O11S2 and a molecular weight of 874.37 g/mol. Its IUPAC name is copper;bis(3-amino-4-carboxybenzenesulfonate);bis(1,10-phenanthroline);hydrate.

Molecular Properties

Compound Namecopper;bis(3-amino-4-carboxybenzenesulfonate);bis(1,10-phenanthroline);hydrate
PubChem CID139062072
Molecular FormulaC38H30CuN6O11S2
Molecular Weight874.37 g/mol
Exact Mass873.07
IUPAC Namecopper;bis(3-amino-4-carboxybenzenesulfonate);bis(1,10-phenanthroline);hydrate
SMILESNc1cc(S(=O)(=O)[O-])ccc1C(=O)O.Nc1cc(S(=O)(=O)[O-])ccc1C(=O)O.O.[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C7H7NO5S.Cu.H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*8-6-3-4(14(11,12)13)1-2-5(6)7(9)10;;/h2*1-8H;2*1-3H,8H2,(H,9,10)(H,11,12,13);;1H2/q;;;;+2;/p-2
InChIKeyFVGIJKRALWXNFQ-UHFFFAOYSA-L
XLogP4.48
TPSA324.10 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.37
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze copper;bis(3-amino-4-carboxybenzenesulfonate);bis(1,10-phenanthroline);hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bis(1,10-phenanthroline-kappa^2^N,N')platinum(II) bis(3-carboxybenzenesulfonate) dihydrate
CID 139048094
1,10-Phenanthrolin-1-ium 4-carboxybenzenesulfonate dihydrate
CID 139060202
mu-Aqua-bis(mu-2'-carboxybiphenyl-2-carboxylato-kappa^2^O:O')bis[bis(2'-carboxybiphenyl-2-carboxylato-kappaO)(1,10-phenanthroline-kappa^2^N,N')cobalt(II)]
CID 139066953
Bis(4-carboxybenzenesulfonato)bis(1,10-phenanthroline)manganese(II)
CID 139067649
Di-mu-hydroxo-bis[aqua(1,10-phenanthroline-kappa^2^N,N')copper(II)] terephthalate octahydrate
CID 139067860
Lead(2+);1,10-phenanthroline;3-sulfonatobenzoate;hydrate
CID 139068548
[2-(2-Carboxyphenyl)benzoato]bis(1,10-phenanthroline)zinc(II) 2-(2-carboxyphenyl)benzoate monohydrate
CID 139074449
(5,5'-Dicarboxybiphenyl-2,2'-dicarboxylato-kappa^2^O^2^,O^2'^)bis(1,10-phenanthroline-kappa^2^N,N')cobalt(II) dihydrate
CID 139074676
(5,5'-Dicarboxybiphenyl-2,2'-dicarboxylato-kappa^2^O^2^,O^2'^)bis(1,10-phenanthroline-kappa^2^N,N')zinc(II) dihydrate
CID 139074882
Tetra-mu-benzoato-kappa^4^O:O';kappa^3^O:O,O'; kappa^3^O,O':O'-bis[(benzoato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')europium(III)] benzoic acid disolvate
CID 139078847
Tetra-mu-benzoato-kappa^4^O:O';kappa^3^O:O,O'; kappa^3^O,O':O'-bis[(benzoato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')terbium(III)] benzoic acid disolvate
CID 139078999
tetra(benzene-1-carboxylate-3,5-carboxylic acid)bis(1,10-phenanthroline) dicopper(II)benzene-1,3,5-carboxylic acid
CID 139152550

Frequently Asked Questions

What is the IUPAC name of copper;bis(3-amino-4-carboxybenzenesulfonate);bis(1,10-phenanthroline);hydrate?
The IUPAC name of copper;bis(3-amino-4-carboxybenzenesulfonate);bis(1,10-phenanthroline);hydrate (CID 139062072) is copper;bis(3-amino-4-carboxybenzenesulfonate);bis(1,10-phenanthroline);hydrate.
What is the SMILES notation for copper;bis(3-amino-4-carboxybenzenesulfonate);bis(1,10-phenanthroline);hydrate?
The canonical SMILES for copper;bis(3-amino-4-carboxybenzenesulfonate);bis(1,10-phenanthroline);hydrate is Nc1cc(S(=O)(=O)[O-])ccc1C(=O)O.Nc1cc(S(=O)(=O)[O-])ccc1C(=O)O.O.[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of copper;bis(3-amino-4-carboxybenzenesulfonate);bis(1,10-phenanthroline);hydrate?
The InChIKey is FVGIJKRALWXNFQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H8N2.2C7H7NO5S.Cu.H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*8-6-3-4(14(11,12)13)1-2-5(6)7(9)10;;/h2*1-8H;2*1-3H,8H2,(H,9,10)(H,11,12,13);;1H2/q;;;;+2;/p-2.
What are the key properties of copper;bis(3-amino-4-carboxybenzenesulfonate);bis(1,10-phenanthroline);hydrate?
copper;bis(3-amino-4-carboxybenzenesulfonate);bis(1,10-phenanthroline);hydrate has a molecular weight of 874.37 g/mol, XLogP of 4.48, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(3-amino-4-carboxybenzenesulfonate);bis(1,10-phenanthroline);hydrate is sourced from PubChem (CID 139062072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).