benzoic acid;manganese;bis(1,10-phenanthroline);perchlorate;hydrate

C31H24ClMnN4O7- — CID 139242216

IUPACbenzoic acid;manganese;bis(1,10-phenanthroline);perchlorate;hydrate
SMILESO.O=C(O)c1ccccc1.[Mn].[O-][Cl+3]([O-])([O-])[O-].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.C7H6O2.ClHO4.Mn.H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-7(9)6-4-2-1-3-5-6;2-1(3,4)5;;/h2*1-8H;1-5H,(H,8,9);(H,2,3,4,5);;1H2/p-1
InChIKeyBURHNXXEOCJCFQ-UHFFFAOYSA-M
MW654.95 g/mol
LogP1.37
Rot. Bonds1

About benzoic acid;manganese;bis(1,10-phenanthroline);perchlorate;hydrate

benzoic acid;manganese;bis(1,10-phenanthroline);perchlorate;hydrate (PubChem CID 139242216) has the molecular formula C31H24ClMnN4O7- and a molecular weight of 654.95 g/mol. Its IUPAC name is benzoic acid;manganese;bis(1,10-phenanthroline);perchlorate;hydrate.

Molecular Properties

Compound Namebenzoic acid;manganese;bis(1,10-phenanthroline);perchlorate;hydrate
PubChem CID139242216
Molecular FormulaC31H24ClMnN4O7-
Molecular Weight654.95 g/mol
Exact Mass654.07
IUPAC Namebenzoic acid;manganese;bis(1,10-phenanthroline);perchlorate;hydrate
SMILESO.O=C(O)c1ccccc1.[Mn].[O-][Cl+3]([O-])([O-])[O-].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.C7H6O2.ClHO4.Mn.H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-7(9)6-4-2-1-3-5-6;2-1(3,4)5;;/h2*1-8H;1-5H,(H,8,9);(H,2,3,4,5);;1H2/p-1
InChIKeyBURHNXXEOCJCFQ-UHFFFAOYSA-M
XLogP1.37
TPSA212.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.95
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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
2-([1,1'-Biphenyl]-4-yl)-3-methyl-1,7-naphthyridine-4-carboxylic acid
CID 133107895
2,3-Bis(2-pyridyl)quinoxaline-6-carboxylic acid
CID 394188
6-(4-Carboxyphenyl)-8-(3-cyanophenyl)-1,7-naphthyridine
CID 9928390
4-[8-(3-Chloro-phenyl)-[1,7]naphthyridin-6-yl]-benzoic acid
CID 10451184
5-(4-Fluorophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25252842
5-(3-Fluorophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25252992
5-(2-Fluorophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25252995
5-Phenylbenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25253303
5-(3-Aminophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25253460
5-(2-Methylphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57394444

Frequently Asked Questions

What is the IUPAC name of benzoic acid;manganese;bis(1,10-phenanthroline);perchlorate;hydrate?
The IUPAC name of benzoic acid;manganese;bis(1,10-phenanthroline);perchlorate;hydrate (CID 139242216) is benzoic acid;manganese;bis(1,10-phenanthroline);perchlorate;hydrate.
What is the SMILES notation for benzoic acid;manganese;bis(1,10-phenanthroline);perchlorate;hydrate?
The canonical SMILES for benzoic acid;manganese;bis(1,10-phenanthroline);perchlorate;hydrate is O.O=C(O)c1ccccc1.[Mn].[O-][Cl+3]([O-])([O-])[O-].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of benzoic acid;manganese;bis(1,10-phenanthroline);perchlorate;hydrate?
The InChIKey is BURHNXXEOCJCFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/2C12H8N2.C7H6O2.ClHO4.Mn.H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-7(9)6-4-2-1-3-5-6;2-1(3,4)5;;/h2*1-8H;1-5H,(H,8,9);(H,2,3,4,5);;1H2/p-1.
What are the key properties of benzoic acid;manganese;bis(1,10-phenanthroline);perchlorate;hydrate?
benzoic acid;manganese;bis(1,10-phenanthroline);perchlorate;hydrate has a molecular weight of 654.95 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;manganese;bis(1,10-phenanthroline);perchlorate;hydrate is sourced from PubChem (CID 139242216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).