dizinc;benzene;tetrakis(4-(dimethylamino)benzoate);bis(1,10-phenanthroline)

C66H62N8O8Zn2 — CID 139145375

IUPACdizinc;benzene;tetrakis(4-(dimethylamino)benzoate);bis(1,10-phenanthroline)
SMILESCN(C)c1ccc(C(=O)[O-])cc1.CN(C)c1ccc(C(=O)[O-])cc1.CN(C)c1ccc(C(=O)[O-])cc1.CN(C)c1ccc(C(=O)[O-])cc1.[Zn+2].[Zn+2].c1ccccc1.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.4C9H11NO2.C6H6.2Zn/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*1-10(2)8-5-3-7(4-6-8)9(11)12;1-2-4-6-5-3-1;;/h2*1-8H;4*3-6H,1-2H3,(H,11,12);1-6H;;/q;;;;;;;2*+2/p-4
InChIKeyOXUFQHAECHDJSW-UHFFFAOYSA-J
MW1226.05 g/mol
LogP7.71
Rot. Bonds8

About dizinc;benzene;tetrakis(4-(dimethylamino)benzoate);bis(1,10-phenanthroline)

dizinc;benzene;tetrakis(4-(dimethylamino)benzoate);bis(1,10-phenanthroline) (PubChem CID 139145375) has the molecular formula C66H62N8O8Zn2 and a molecular weight of 1226.05 g/mol. Its IUPAC name is dizinc;benzene;tetrakis(4-(dimethylamino)benzoate);bis(1,10-phenanthroline).

Molecular Properties

Compound Namedizinc;benzene;tetrakis(4-(dimethylamino)benzoate);bis(1,10-phenanthroline)
PubChem CID139145375
Molecular FormulaC66H62N8O8Zn2
Molecular Weight1226.05 g/mol
Exact Mass1222.33
IUPAC Namedizinc;benzene;tetrakis(4-(dimethylamino)benzoate);bis(1,10-phenanthroline)
SMILESCN(C)c1ccc(C(=O)[O-])cc1.CN(C)c1ccc(C(=O)[O-])cc1.CN(C)c1ccc(C(=O)[O-])cc1.CN(C)c1ccc(C(=O)[O-])cc1.[Zn+2].[Zn+2].c1ccccc1.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.4C9H11NO2.C6H6.2Zn/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*1-10(2)8-5-3-7(4-6-8)9(11)12;1-2-4-6-5-3-1;;/h2*1-8H;4*3-6H,1-2H3,(H,11,12);1-6H;;/q;;;;;;;2*+2/p-4
InChIKeyOXUFQHAECHDJSW-UHFFFAOYSA-J
XLogP7.71
TPSA225.04 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001226.05
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

tris((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);1,10-phenanthroline;ytterbium(3+)
CID 139039575
Bis[copper(I)-di-1,10-phenanthroline)]terephthalate bisperchlorate
CID 139057769
Di-mu-acetato-bis[bis(4-aminobenzoato)(2,2'-bipyridyl)manganese(II)]
CID 139059505
Tetrakis(mu-anthracene-9-carboxylato)-kappa^4^O:O';kappa^3^O,O':O';kappa^3^O:O,O'-bis[(anthracene-9-carboxylato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')erbium(III)]
CID 139060480
Di-mu-acetato-kappa^4^O:O'-bis[(4-aminobenzoato-kappa^2^O,O')(2,2'-bipyridine-kappa^2^N,N')cadmium(II)]
CID 139062091
Tetra-mu-benzoato-O:O'-bis[(benzoato-O,O')(1,10-phenanthroline-N,N')-lanthanum(III)]
CID 139064772
tris(dibenzoylmethanido)(o-phenanthroline)europium(III)
CID 139065699
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(3-methylbenzoato-kappa^2^O,O')(phenanthroline-kappa^2^N,N')copper(II)
CID 139067105
Di-mu-hydroxo-bis[aqua(1,10-phenanthroline-kappa^2^N,N')copper(II)] terephthalate octahydrate
CID 139067860
mu-Aqua-kappa^2^O:O-di-mu-phenylacetato-kappa^2^O:O'-bis[(1,10-phenanthroline-kappa^2^N,N')(phenylacetato-kappaO)cobalt(II)]
CID 139068707
Zn(ba)2(phen)
CID 139069326

Frequently Asked Questions

What is the IUPAC name of dizinc;benzene;tetrakis(4-(dimethylamino)benzoate);bis(1,10-phenanthroline)?
The IUPAC name of dizinc;benzene;tetrakis(4-(dimethylamino)benzoate);bis(1,10-phenanthroline) (CID 139145375) is dizinc;benzene;tetrakis(4-(dimethylamino)benzoate);bis(1,10-phenanthroline).
What is the SMILES notation for dizinc;benzene;tetrakis(4-(dimethylamino)benzoate);bis(1,10-phenanthroline)?
The canonical SMILES for dizinc;benzene;tetrakis(4-(dimethylamino)benzoate);bis(1,10-phenanthroline) is CN(C)c1ccc(C(=O)[O-])cc1.CN(C)c1ccc(C(=O)[O-])cc1.CN(C)c1ccc(C(=O)[O-])cc1.CN(C)c1ccc(C(=O)[O-])cc1.[Zn+2].[Zn+2].c1ccccc1.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of dizinc;benzene;tetrakis(4-(dimethylamino)benzoate);bis(1,10-phenanthroline)?
The InChIKey is OXUFQHAECHDJSW-UHFFFAOYSA-J. The full InChI is InChI=1S/2C12H8N2.4C9H11NO2.C6H6.2Zn/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*1-10(2)8-5-3-7(4-6-8)9(11)12;1-2-4-6-5-3-1;;/h2*1-8H;4*3-6H,1-2H3,(H,11,12);1-6H;;/q;;;;;;;2*+2/p-4.
What are the key properties of dizinc;benzene;tetrakis(4-(dimethylamino)benzoate);bis(1,10-phenanthroline)?
dizinc;benzene;tetrakis(4-(dimethylamino)benzoate);bis(1,10-phenanthroline) has a molecular weight of 1226.05 g/mol, XLogP of 7.71, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;benzene;tetrakis(4-(dimethylamino)benzoate);bis(1,10-phenanthroline) is sourced from PubChem (CID 139145375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).