cadmium(2+);2-carboxy-4-chlorophenolate;5-chloro-2-hydroxybenzoate;bis(1,10-phenanthroline)

C38H24CdCl2N4O6 — CID 139074941

IUPACcadmium(2+);2-carboxy-4-chlorophenolate;5-chloro-2-hydroxybenzoate;bis(1,10-phenanthroline)
SMILESO=C(O)c1cc(Cl)ccc1[O-].O=C([O-])c1cc(Cl)ccc1O.[Cd+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C7H5ClO3.Cd/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*8-4-1-2-6(9)5(3-4)7(10)11;/h2*1-8H;2*1-3,9H,(H,10,11);/q;;;;+2/p-2
InChIKeyUFSYUVISQQDMLE-UHFFFAOYSA-L
MW815.95 g/mol
LogP7.08
Rot. Bonds2

About cadmium(2+);2-carboxy-4-chlorophenolate;5-chloro-2-hydroxybenzoate;bis(1,10-phenanthroline)

cadmium(2+);2-carboxy-4-chlorophenolate;5-chloro-2-hydroxybenzoate;bis(1,10-phenanthroline) (PubChem CID 139074941) has the molecular formula C38H24CdCl2N4O6 and a molecular weight of 815.95 g/mol. Its IUPAC name is cadmium(2+);2-carboxy-4-chlorophenolate;5-chloro-2-hydroxybenzoate;bis(1,10-phenanthroline).

Molecular Properties

Compound Namecadmium(2+);2-carboxy-4-chlorophenolate;5-chloro-2-hydroxybenzoate;bis(1,10-phenanthroline)
PubChem CID139074941
Molecular FormulaC38H24CdCl2N4O6
Molecular Weight815.95 g/mol
Exact Mass816.01
IUPAC Namecadmium(2+);2-carboxy-4-chlorophenolate;5-chloro-2-hydroxybenzoate;bis(1,10-phenanthroline)
SMILESO=C(O)c1cc(Cl)ccc1[O-].O=C([O-])c1cc(Cl)ccc1O.[Cd+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C7H5ClO3.Cd/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*8-4-1-2-6(9)5(3-4)7(10)11;/h2*1-8H;2*1-3,9H,(H,10,11);/q;;;;+2/p-2
InChIKeyUFSYUVISQQDMLE-UHFFFAOYSA-L
XLogP7.08
TPSA172.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.95
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
Tetrakis(mu-4-chlorobenzoato)bis[(4-chlorobenzoato)(1,10-phenanthroline)dysprosium(III)]
CID 139070496
(3,5-Dichloro-2-oxidobenzoato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')copper(II) monohydrate
CID 139071255
mu-Aqua-bis(mu-4-chlorobenzoato)bis[(4-chlorobenzoato)(1,10-phenanthroline)manganese(II)]
CID 139072096
Di-mu~2~-acetato-1:2kappa^3^O,O':O;2:3kappa^3^O:O,O'-tetrakis(mu~2~-2-hydroxybenzoato)-1:2kappa^4^O:O';2:3kappa^4^O:O'-bis(1,10-phenanthroline)-1kappa^2^N,N';3kappa^2^N,N'-trizinc(II)
CID 139073590
Bis(mu-2-hydroxybenozato)-kappa^3^O,O':O';kappa^3^O:O,O'-bis[(2-hydroxybenozato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')cadmium(II)]
CID 139075599
(2,9-Dimethyl-1,10-phenanthroline-kappa^2^N,N')bis(2-hydroxybenzoato-kappaO)copper(II)
CID 139075647
Bis(mu-4-chloro-2-oxidobenzoato)bis[(1,10-phenanthroline)copper(II)] dihydrate
CID 139078591
Bis(2,6-dihydroxybenzoato-kappa^2^O^1^,O^1'^)(nitrato-kappa^2^O,O')bis(1,10-phenanthroline-kappa^2^N,N')neodymium(III)
CID 139079728
Bis(2,6-dihydroxybenzoato-kappa^2^O^1^,O^1'^)(nitrato-kappa^2^O,O')bis(1,10-phenanthroline-kappa^2^N,N')dysprosium(III)
CID 139080132
Bis(2,6-dihydroxybenzoato-kappa^2^O^1^,O^1'^)(nitrato-kappa^2^O,O')bis(1,10-phenanthroline-kappa^2^N,N')gadolinium(III)
CID 139080186
Bis(2,6-dihydroxybenzoato-kappa^2^O^1^,O^1'^)(nitrato-kappa^2^O,O')bis(1,10-phenanthroline-kappa^2^N,N')europium(III)
CID 139080217

Frequently Asked Questions

What is the IUPAC name of cadmium(2+);2-carboxy-4-chlorophenolate;5-chloro-2-hydroxybenzoate;bis(1,10-phenanthroline)?
The IUPAC name of cadmium(2+);2-carboxy-4-chlorophenolate;5-chloro-2-hydroxybenzoate;bis(1,10-phenanthroline) (CID 139074941) is cadmium(2+);2-carboxy-4-chlorophenolate;5-chloro-2-hydroxybenzoate;bis(1,10-phenanthroline).
What is the SMILES notation for cadmium(2+);2-carboxy-4-chlorophenolate;5-chloro-2-hydroxybenzoate;bis(1,10-phenanthroline)?
The canonical SMILES for cadmium(2+);2-carboxy-4-chlorophenolate;5-chloro-2-hydroxybenzoate;bis(1,10-phenanthroline) is O=C(O)c1cc(Cl)ccc1[O-].O=C([O-])c1cc(Cl)ccc1O.[Cd+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of cadmium(2+);2-carboxy-4-chlorophenolate;5-chloro-2-hydroxybenzoate;bis(1,10-phenanthroline)?
The InChIKey is UFSYUVISQQDMLE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H8N2.2C7H5ClO3.Cd/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*8-4-1-2-6(9)5(3-4)7(10)11;/h2*1-8H;2*1-3,9H,(H,10,11);/q;;;;+2/p-2.
What are the key properties of cadmium(2+);2-carboxy-4-chlorophenolate;5-chloro-2-hydroxybenzoate;bis(1,10-phenanthroline)?
cadmium(2+);2-carboxy-4-chlorophenolate;5-chloro-2-hydroxybenzoate;bis(1,10-phenanthroline) has a molecular weight of 815.95 g/mol, XLogP of 7.08, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cadmium(2+);2-carboxy-4-chlorophenolate;5-chloro-2-hydroxybenzoate;bis(1,10-phenanthroline) is sourced from PubChem (CID 139074941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).