bis(2,9-dimethyl-1,10-phenanthroline);bis(3-hydroxybenzoate);manganese(2+);dihydrate

C42H38MnN4O8 — CID 139073283

IUPACbis(2,9-dimethyl-1,10-phenanthroline);bis(3-hydroxybenzoate);manganese(2+);dihydrate
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.O.O.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.[Mn+2]
InChIInChI=1S/2C14H12N2.2C7H6O3.Mn.2H2O/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);;2*1H2/q;;;;+2;;/p-2
InChIKeyRXSAXQROJZFCFU-UHFFFAOYSA-L
MW781.72 g/mol
LogP4.66
Rot. Bonds2

About bis(2,9-dimethyl-1,10-phenanthroline);bis(3-hydroxybenzoate);manganese(2+);dihydrate

bis(2,9-dimethyl-1,10-phenanthroline);bis(3-hydroxybenzoate);manganese(2+);dihydrate (PubChem CID 139073283) has the molecular formula C42H38MnN4O8 and a molecular weight of 781.72 g/mol. Its IUPAC name is bis(2,9-dimethyl-1,10-phenanthroline);bis(3-hydroxybenzoate);manganese(2+);dihydrate.

Molecular Properties

Compound Namebis(2,9-dimethyl-1,10-phenanthroline);bis(3-hydroxybenzoate);manganese(2+);dihydrate
PubChem CID139073283
Molecular FormulaC42H38MnN4O8
Molecular Weight781.72 g/mol
Exact Mass781.21
IUPAC Namebis(2,9-dimethyl-1,10-phenanthroline);bis(3-hydroxybenzoate);manganese(2+);dihydrate
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.O.O.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.[Mn+2]
InChIInChI=1S/2C14H12N2.2C7H6O3.Mn.2H2O/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);;2*1H2/q;;;;+2;;/p-2
InChIKeyRXSAXQROJZFCFU-UHFFFAOYSA-L
XLogP4.66
TPSA235.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500781.72
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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(4-hydroxybenzoato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')copper(II)
CID 139067421
(2,9-Dimethyl-1,10-phenanthroline-kappa^2^N,N')bis(3-hydroxybenzoato-kappaO) copper(II)
CID 139073253
Bis(2-carboxyphenolate);2,9-dimethyl-1,10-phenanthroline;lead(2+)
CID 139073490
(2,9-Dimethyl-1,10-phenanthroline-kappa^2^N,N')bis(3-hydroxybenzoato-kappa^2^O,O')lead(II)-2,9-dimethyl-1,10-phenanthroline-water (1/1/3)
CID 139073575
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
[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
(2,9-Dimethyl-1,10-phenanthroline-kappa^2^N,N')(4-hydroxybenzoato-kappa^2^O,O')(nitrato-kappaO)copper(II)
CID 139075481
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-6-hydroxynaphthalene-1-carboxylato)bis[(6-hydroxynaphthalene-1-carboxylato)(1,10-phenanthroline)cadmium(II)] tetrahydrate
CID 139077529

Frequently Asked Questions

What is the IUPAC name of bis(2,9-dimethyl-1,10-phenanthroline);bis(3-hydroxybenzoate);manganese(2+);dihydrate?
The IUPAC name of bis(2,9-dimethyl-1,10-phenanthroline);bis(3-hydroxybenzoate);manganese(2+);dihydrate (CID 139073283) is bis(2,9-dimethyl-1,10-phenanthroline);bis(3-hydroxybenzoate);manganese(2+);dihydrate.
What is the SMILES notation for bis(2,9-dimethyl-1,10-phenanthroline);bis(3-hydroxybenzoate);manganese(2+);dihydrate?
The canonical SMILES for bis(2,9-dimethyl-1,10-phenanthroline);bis(3-hydroxybenzoate);manganese(2+);dihydrate is Cc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.O.O.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.[Mn+2].
What is the InChIKey of bis(2,9-dimethyl-1,10-phenanthroline);bis(3-hydroxybenzoate);manganese(2+);dihydrate?
The InChIKey is RXSAXQROJZFCFU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H12N2.2C7H6O3.Mn.2H2O/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);;2*1H2/q;;;;+2;;/p-2.
What are the key properties of bis(2,9-dimethyl-1,10-phenanthroline);bis(3-hydroxybenzoate);manganese(2+);dihydrate?
bis(2,9-dimethyl-1,10-phenanthroline);bis(3-hydroxybenzoate);manganese(2+);dihydrate has a molecular weight of 781.72 g/mol, XLogP of 4.66, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,9-dimethyl-1,10-phenanthroline);bis(3-hydroxybenzoate);manganese(2+);dihydrate is sourced from PubChem (CID 139073283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).