bis(cadmium(2+));tetrakis(2-hydroxybenzoate);bis(1,10-phenanthroline)

C52H36Cd2N4O12 — CID 139075599

IUPACbis(cadmium(2+));tetrakis(2-hydroxybenzoate);bis(1,10-phenanthroline)
SMILESO=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.[Cd+2].[Cd+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.4C7H6O3.2Cd/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*8-6-4-2-1-3-5(6)7(9)10;;/h2*1-8H;4*1-4,8H,(H,9,10);;/q;;;;;;2*+2/p-4
InChIKeyVCGOQKBJYHLRBT-UHFFFAOYSA-J
MW1133.70 g/mol
LogP4.58
Rot. Bonds4

About bis(cadmium(2+));tetrakis(2-hydroxybenzoate);bis(1,10-phenanthroline)

bis(cadmium(2+));tetrakis(2-hydroxybenzoate);bis(1,10-phenanthroline) (PubChem CID 139075599) has the molecular formula C52H36Cd2N4O12 and a molecular weight of 1133.70 g/mol. Its IUPAC name is bis(cadmium(2+));tetrakis(2-hydroxybenzoate);bis(1,10-phenanthroline).

Molecular Properties

Compound Namebis(cadmium(2+));tetrakis(2-hydroxybenzoate);bis(1,10-phenanthroline)
PubChem CID139075599
Molecular FormulaC52H36Cd2N4O12
Molecular Weight1133.70 g/mol
Exact Mass1136.04
IUPAC Namebis(cadmium(2+));tetrakis(2-hydroxybenzoate);bis(1,10-phenanthroline)
SMILESO=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.[Cd+2].[Cd+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.4C7H6O3.2Cd/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*8-6-4-2-1-3-5(6)7(9)10;;/h2*1-8H;4*1-4,8H,(H,9,10);;/q;;;;;;2*+2/p-4
InChIKeyVCGOQKBJYHLRBT-UHFFFAOYSA-J
XLogP4.58
TPSA293.00 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001133.70
LogP ≤ 54.58
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

(E)-1-(2-hydroxyphenyl)-3-phenyl-prop-2-en-1-one; 1,10-phenanthroline; ruthenium(2+); hexafluorophosphate
CID 6481871
1-(3,5-Difluoro-2-hydroxyphenyl)-2,2,2-trifluoroethanone;europium;1,10-phenanthroline
CID 20606756
1-(3,5-Difluoro-2-hydroxyphenyl)-2,2,2-trifluoroethanone;4,7-diphenyl-1,10-phenanthroline;europium
CID 20606788
4,7-Diphenyl-1,10-phenanthroline;europium;2,2,2-trifluoro-1-(2-hydroxy-3,5-dimethylphenyl)ethanone
CID 20606814
Carbanide;4,7-diphenyl-1,10-phenanthroline;europium;bis(1,10-phenanthroline);2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydroanthracen-2-yl)ethanone;tris(2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydronaphthalen-2-yl)ethanone);2,2,2-trifluoro-1-(1-hydroxynaphthalen-2-yl)ethanone
CID 157396727
Carbanide;1-(3,5-difluoro-2-hydroxyphenyl)-2,2,2-trifluoroethanone;4,7-diphenyl-1,10-phenanthroline;europium;bis(1,10-phenanthroline);2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydronaphthalen-2-yl)ethanone;tris(2,2,2-trifluoro-1-(1-hydroxynaphthalen-2-yl)ethanone)
CID 159556120
Carbanide;tris(1-(3,5-difluoro-2-hydroxyphenyl)-2,2,2-trifluoroethanone);bis(4,7-diphenyl-1,10-phenanthroline);europium;bis(1,10-phenanthroline);bis(2,2,2-trifluoro-1-(1-hydroxynaphthalen-2-yl)ethanone)
CID 159878031
Carbanide;bis(4,7-diphenyl-1,10-phenanthroline);europium;bis(1,10-phenanthroline);bis(2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydronaphthalen-2-yl)ethanone);tris(2,2,2-trifluoro-1-(1-hydroxynaphthalen-2-yl)ethanone)
CID 160332188
Carbanide;tris(1-(3,5-difluoro-2-hydroxyphenyl)-2,2,2-trifluoroethanone);bis(4,7-diphenyl-1,10-phenanthroline);europium;bis(1,10-phenanthroline);tris(2,2,2-trifluoro-1-(4-hydroxy-3-pyridinyl)ethanone)
CID 160639190
Bis(2-benzoylphenolate);cobalt(2+);1,10-phenanthroline
CID 139040814
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
bis(mu-3,5-dichloro-2-oxidobenzoato)-kappa^3^O^1^,O^2^:O^2^; kappa^3^O^2^:O^1^,O^2^-bis[(3,5-dichloro-2-hydroxybenzoic acid-kappaO^1^)(1,10-phenanthroline-kappa^2^N,N')copper(II)]
CID 139061303

Frequently Asked Questions

What is the IUPAC name of bis(cadmium(2+));tetrakis(2-hydroxybenzoate);bis(1,10-phenanthroline)?
The IUPAC name of bis(cadmium(2+));tetrakis(2-hydroxybenzoate);bis(1,10-phenanthroline) (CID 139075599) is bis(cadmium(2+));tetrakis(2-hydroxybenzoate);bis(1,10-phenanthroline).
What is the SMILES notation for bis(cadmium(2+));tetrakis(2-hydroxybenzoate);bis(1,10-phenanthroline)?
The canonical SMILES for bis(cadmium(2+));tetrakis(2-hydroxybenzoate);bis(1,10-phenanthroline) is O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.[Cd+2].[Cd+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of bis(cadmium(2+));tetrakis(2-hydroxybenzoate);bis(1,10-phenanthroline)?
The InChIKey is VCGOQKBJYHLRBT-UHFFFAOYSA-J. The full InChI is InChI=1S/2C12H8N2.4C7H6O3.2Cd/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*8-6-4-2-1-3-5(6)7(9)10;;/h2*1-8H;4*1-4,8H,(H,9,10);;/q;;;;;;2*+2/p-4.
What are the key properties of bis(cadmium(2+));tetrakis(2-hydroxybenzoate);bis(1,10-phenanthroline)?
bis(cadmium(2+));tetrakis(2-hydroxybenzoate);bis(1,10-phenanthroline) has a molecular weight of 1133.70 g/mol, XLogP of 4.58, 4 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cadmium(2+));tetrakis(2-hydroxybenzoate);bis(1,10-phenanthroline) is sourced from PubChem (CID 139075599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).