bis(3-carboxy-5-nitrobenzoate);lead(2+);1,10-phenanthroline;hydrate

C28H18N4O13Pb — CID 139067011

IUPACbis(3-carboxy-5-nitrobenzoate);lead(2+);1,10-phenanthroline;hydrate
SMILESO.O=C([O-])c1cc(C(=O)O)cc([N+](=O)[O-])c1.O=C([O-])c1cc(C(=O)O)cc([N+](=O)[O-])c1.[Pb+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.2C8H5NO6.H2O.Pb/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;/h1-8H;2*1-3H,(H,10,11)(H,12,13);1H2;/q;;;;+2/p-2
InChIKeyVNBHMJPNUFLGCK-UHFFFAOYSA-L
MW825.67 g/mol
LogP0.89
Rot. Bonds6

About bis(3-carboxy-5-nitrobenzoate);lead(2+);1,10-phenanthroline;hydrate

bis(3-carboxy-5-nitrobenzoate);lead(2+);1,10-phenanthroline;hydrate (PubChem CID 139067011) has the molecular formula C28H18N4O13Pb and a molecular weight of 825.67 g/mol. Its IUPAC name is bis(3-carboxy-5-nitrobenzoate);lead(2+);1,10-phenanthroline;hydrate.

Molecular Properties

Compound Namebis(3-carboxy-5-nitrobenzoate);lead(2+);1,10-phenanthroline;hydrate
PubChem CID139067011
Molecular FormulaC28H18N4O13Pb
Molecular Weight825.67 g/mol
Exact Mass826.06
IUPAC Namebis(3-carboxy-5-nitrobenzoate);lead(2+);1,10-phenanthroline;hydrate
SMILESO.O=C([O-])c1cc(C(=O)O)cc([N+](=O)[O-])c1.O=C([O-])c1cc(C(=O)O)cc([N+](=O)[O-])c1.[Pb+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.2C8H5NO6.H2O.Pb/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;/h1-8H;2*1-3H,(H,10,11)(H,12,13);1H2;/q;;;;+2/p-2
InChIKeyVNBHMJPNUFLGCK-UHFFFAOYSA-L
XLogP0.89
TPSA298.42 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.67
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-(8-(3-Nitrophenyl)-(1,7)naphthyridin-6-yl)benzoic acid
CID 9999276
Nvp abe171
CID 9799389
4-[8-(3-Nitrophenyl)-1,7-naphthyridin-6-yl]benzoate
CID 44629541
4,4'-(1,10-Phenanthroline-3,8-diyl)dibenzoic acid
CID 91392357
3-Cyclopentyl-1-methyl-2-(5-nitro-2-pyridyl)indole-6-carboxylic acid
CID 514281
Cobalt(II) phenanthroline-benzoate
CID 129865376
Bis(3-methylbenzoato-kappa^2^O,O')(phenanthroline-kappa^2^N,N')copper(II)
CID 139067105
Bis(4-hydroxybenzoato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')copper(II)
CID 139067421
(Nitrato-kappaO)(1,10-phenanthroline-kappa^2^N,N')(picolinato N-oxide-kappa^2^O,O')copper(II)
CID 139067535
Di-mu-hydroxo-bis[aqua(1,10-phenanthroline-kappa^2^N,N')copper(II)] terephthalate octahydrate
CID 139067860
Bis(3,5-dicarboxybenzoato-kappa^2^O,O')(1,10-phenanthroline)cobalt(II)
CID 139068596
Zn(ba)2(phen)
CID 139069326

Frequently Asked Questions

What is the IUPAC name of bis(3-carboxy-5-nitrobenzoate);lead(2+);1,10-phenanthroline;hydrate?
The IUPAC name of bis(3-carboxy-5-nitrobenzoate);lead(2+);1,10-phenanthroline;hydrate (CID 139067011) is bis(3-carboxy-5-nitrobenzoate);lead(2+);1,10-phenanthroline;hydrate.
What is the SMILES notation for bis(3-carboxy-5-nitrobenzoate);lead(2+);1,10-phenanthroline;hydrate?
The canonical SMILES for bis(3-carboxy-5-nitrobenzoate);lead(2+);1,10-phenanthroline;hydrate is O.O=C([O-])c1cc(C(=O)O)cc([N+](=O)[O-])c1.O=C([O-])c1cc(C(=O)O)cc([N+](=O)[O-])c1.[Pb+2].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of bis(3-carboxy-5-nitrobenzoate);lead(2+);1,10-phenanthroline;hydrate?
The InChIKey is VNBHMJPNUFLGCK-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H8N2.2C8H5NO6.H2O.Pb/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;/h1-8H;2*1-3H,(H,10,11)(H,12,13);1H2;/q;;;;+2/p-2.
What are the key properties of bis(3-carboxy-5-nitrobenzoate);lead(2+);1,10-phenanthroline;hydrate?
bis(3-carboxy-5-nitrobenzoate);lead(2+);1,10-phenanthroline;hydrate has a molecular weight of 825.67 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-carboxy-5-nitrobenzoate);lead(2+);1,10-phenanthroline;hydrate is sourced from PubChem (CID 139067011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).