bis(3-carboxyphenolate);bis(2,9-dimethyl-1,10-phenanthroline);lead(2+);trihydrate

C42H40N4O9Pb — CID 139073575

IUPACbis(3-carboxyphenolate);bis(2,9-dimethyl-1,10-phenanthroline);lead(2+);trihydrate
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.O.O.O.O=C(O)c1cccc([O-])c1.O=C(O)c1cccc([O-])c1.[Pb+2]
InChIInChI=1S/2C14H12N2.2C7H6O3.3H2O.Pb/c2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;2*8-6-3-1-2-5(4-6)7(9)10;;;;/h2*3-8H,1-2H3;2*1-4,8H,(H,9,10);3*1H2;/q;;;;;;;+2/p-2
InChIKeyGPDXYSJJUGAOTG-UHFFFAOYSA-L
MW952.00 g/mol
LogP4.86
Rot. Bonds2

About bis(3-carboxyphenolate);bis(2,9-dimethyl-1,10-phenanthroline);lead(2+);trihydrate

bis(3-carboxyphenolate);bis(2,9-dimethyl-1,10-phenanthroline);lead(2+);trihydrate (PubChem CID 139073575) has the molecular formula C42H40N4O9Pb and a molecular weight of 952.00 g/mol. Its IUPAC name is bis(3-carboxyphenolate);bis(2,9-dimethyl-1,10-phenanthroline);lead(2+);trihydrate.

Molecular Properties

Compound Namebis(3-carboxyphenolate);bis(2,9-dimethyl-1,10-phenanthroline);lead(2+);trihydrate
PubChem CID139073575
Molecular FormulaC42H40N4O9Pb
Molecular Weight952.00 g/mol
Exact Mass952.26
IUPAC Namebis(3-carboxyphenolate);bis(2,9-dimethyl-1,10-phenanthroline);lead(2+);trihydrate
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.O.O.O.O=C(O)c1cccc([O-])c1.O=C(O)c1cccc([O-])c1.[Pb+2]
InChIInChI=1S/2C14H12N2.2C7H6O3.3H2O.Pb/c2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;2*8-6-3-1-2-5(4-6)7(9)10;;;;/h2*3-8H,1-2H3;2*1-4,8H,(H,9,10);3*1H2;/q;;;;;;;+2/p-2
InChIKeyGPDXYSJJUGAOTG-UHFFFAOYSA-L
XLogP4.86
TPSA266.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500952.00
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Bis(2-benzoylphenolate);cobalt(2+);2,9-dimethyl-1,10-phenanthroline
CID 139049178
Bis(cobalt(2+));tetrakis(4-methylbenzoate);bis(1,10-phenanthroline);hydrate
CID 139070268
(2,9-Dimethyl-1,10-phenanthroline-kappa^2^N,N')bis(3-hydroxybenzoato-kappaO) copper(II)
CID 139073253
(2,9-Dimethyl-1,10-phenanthroline-kappa^2^N,N')bis(3-hydroxybenzoato-kappa^2^O,O')manganese(II) 2,9-dimethyl-1,10-phenanthroline solvate dihydrate
CID 139073283
Bis(2-carboxyphenolate);2,9-dimethyl-1,10-phenanthroline;lead(2+)
CID 139073490
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(benzoato-kappa^2^O,O')(2,9-dimethyl-1,10-phenanthroline-kappa^2^N,N')cobalt(II)
CID 139074357
[2-(2-Carboxyphenyl)benzoato]bis(1,10-phenanthroline)zinc(II) 2-(2-carboxyphenyl)benzoate monohydrate
CID 139074449
(2,9-Dimethyl-1,10-phenanthroline-kappa^2^N,N')bis(2-hydroxybenzoato)-kappaO;kappa^2^O,O'-cobalt(II)
CID 139074619
mu-Aqua-bis(mu-4-methylbenzoato-kappa^2^O:O')bis[(4-methylbenzoato-kappaO)(1,10-phenanthroline-kappa^2^N,N')iron(II)]
CID 139074740
mu-aqua-kappa^2^O:O-di-mu-4-methylbenzoatokappa^4^O:O'-bis[(4-methylbenzoato-kappaO)(1,10-phenanthroline-kappa^2^N,N')nickel(II)]
CID 139074951
(2,9-Dimethyl-1,10-phenanthroline-kappa^2^N,N')(4-hydroxybenzoato-kappa^2^O,O')(nitrato-kappaO)copper(II)
CID 139075481

Frequently Asked Questions

What is the IUPAC name of bis(3-carboxyphenolate);bis(2,9-dimethyl-1,10-phenanthroline);lead(2+);trihydrate?
The IUPAC name of bis(3-carboxyphenolate);bis(2,9-dimethyl-1,10-phenanthroline);lead(2+);trihydrate (CID 139073575) is bis(3-carboxyphenolate);bis(2,9-dimethyl-1,10-phenanthroline);lead(2+);trihydrate.
What is the SMILES notation for bis(3-carboxyphenolate);bis(2,9-dimethyl-1,10-phenanthroline);lead(2+);trihydrate?
The canonical SMILES for bis(3-carboxyphenolate);bis(2,9-dimethyl-1,10-phenanthroline);lead(2+);trihydrate is Cc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.O.O.O.O=C(O)c1cccc([O-])c1.O=C(O)c1cccc([O-])c1.[Pb+2].
What is the InChIKey of bis(3-carboxyphenolate);bis(2,9-dimethyl-1,10-phenanthroline);lead(2+);trihydrate?
The InChIKey is GPDXYSJJUGAOTG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H12N2.2C7H6O3.3H2O.Pb/c2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;2*8-6-3-1-2-5(4-6)7(9)10;;;;/h2*3-8H,1-2H3;2*1-4,8H,(H,9,10);3*1H2;/q;;;;;;;+2/p-2.
What are the key properties of bis(3-carboxyphenolate);bis(2,9-dimethyl-1,10-phenanthroline);lead(2+);trihydrate?
bis(3-carboxyphenolate);bis(2,9-dimethyl-1,10-phenanthroline);lead(2+);trihydrate has a molecular weight of 952.00 g/mol, XLogP of 4.86, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-carboxyphenolate);bis(2,9-dimethyl-1,10-phenanthroline);lead(2+);trihydrate is sourced from PubChem (CID 139073575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).