benzoic acid;manganese;tetrakis(2-pyridin-2-ylpyridine);diperchlorate

C54H44Cl2Mn2N8O12-2 — CID 15377128

IUPACbenzoic acid;manganese;tetrakis(2-pyridin-2-ylpyridine);diperchlorate
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.[Mn].[Mn].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/4C10H8N2.2C7H6O2.2ClHO4.2Mn/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*8-7(9)6-4-2-1-3-5-6;2*2-1(3,4)5;;/h4*1-8H;2*1-5H,(H,8,9);2*(H,2,3,4,5);;/p-2
InChIKeyYJNNKUHTXIHIBT-UHFFFAOYSA-L
MW1177.77 g/mol
LogP1.83
Rot. Bonds6

About benzoic acid;manganese;tetrakis(2-pyridin-2-ylpyridine);diperchlorate

benzoic acid;manganese;tetrakis(2-pyridin-2-ylpyridine);diperchlorate (PubChem CID 15377128) has the molecular formula C54H44Cl2Mn2N8O12-2 and a molecular weight of 1177.77 g/mol. Its IUPAC name is benzoic acid;manganese;tetrakis(2-pyridin-2-ylpyridine);diperchlorate.

Molecular Properties

Compound Namebenzoic acid;manganese;tetrakis(2-pyridin-2-ylpyridine);diperchlorate
PubChem CID15377128
Molecular FormulaC54H44Cl2Mn2N8O12-2
Molecular Weight1177.77 g/mol
Exact Mass1176.12
IUPAC Namebenzoic acid;manganese;tetrakis(2-pyridin-2-ylpyridine);diperchlorate
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.[Mn].[Mn].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/4C10H8N2.2C7H6O2.2ClHO4.2Mn/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*8-7(9)6-4-2-1-3-5-6;2*2-1(3,4)5;;/h4*1-8H;2*1-5H,(H,8,9);2*(H,2,3,4,5);;/p-2
InChIKeyYJNNKUHTXIHIBT-UHFFFAOYSA-L
XLogP1.83
TPSA362.20 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001177.77
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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Related Compounds

4-([2,2':6',2''-Terpyridin]-4'-yl)benzoic Acid
CID 15903886
Bis(isothiocyanato)bis(2,2'-bipyridyl-4,4'-dicarboxylato)ruthenium(II)
CID 10985370
Vanadium picolinate
CID 129717522
Ruthenium bis(bipyridine)dicarboxybipyridine
CID 3081541
3,5-Bis((bis(2-pyridylmethyl)amino)methyl)benzoic acid
CID 66690508
4,4'-([2,2'-Bipyridine]-4,4'-diyl)dibenzoic acid
CID 1515250
[2,2':6',2''-Terpyridine]-4,4',4''-tricarboxylic acid
CID 11233869
4-[(2,2':6',2''-Terpyridin)-4''-yl]benzoic acid
CID 21197032
Di-tetrabutylammonium cis-bis(isothiocyanato)bis(2,2'-bipyridyl-4,4'-dicarboxylato)ruthenium(II), 95% (NMR)
CID 71310680
4,4'-([4,4'-Bipyridine]-2,6-diyl)dibenzoic acid
CID 91036592
4-([4,2':6',4''-Terpyridin]-4'-yl)benzoic acid
CID 102289736
Bis(2,2'-bipyridyl-4,4'-dicarboxylate) ruthenium
CID 129664332

Frequently Asked Questions

What is the IUPAC name of benzoic acid;manganese;tetrakis(2-pyridin-2-ylpyridine);diperchlorate?
The IUPAC name of benzoic acid;manganese;tetrakis(2-pyridin-2-ylpyridine);diperchlorate (CID 15377128) is benzoic acid;manganese;tetrakis(2-pyridin-2-ylpyridine);diperchlorate.
What is the SMILES notation for benzoic acid;manganese;tetrakis(2-pyridin-2-ylpyridine);diperchlorate?
The canonical SMILES for benzoic acid;manganese;tetrakis(2-pyridin-2-ylpyridine);diperchlorate is O=C(O)c1ccccc1.O=C(O)c1ccccc1.[Mn].[Mn].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of benzoic acid;manganese;tetrakis(2-pyridin-2-ylpyridine);diperchlorate?
The InChIKey is YJNNKUHTXIHIBT-UHFFFAOYSA-L. The full InChI is InChI=1S/4C10H8N2.2C7H6O2.2ClHO4.2Mn/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*8-7(9)6-4-2-1-3-5-6;2*2-1(3,4)5;;/h4*1-8H;2*1-5H,(H,8,9);2*(H,2,3,4,5);;/p-2.
What are the key properties of benzoic acid;manganese;tetrakis(2-pyridin-2-ylpyridine);diperchlorate?
benzoic acid;manganese;tetrakis(2-pyridin-2-ylpyridine);diperchlorate has a molecular weight of 1177.77 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;manganese;tetrakis(2-pyridin-2-ylpyridine);diperchlorate is sourced from PubChem (CID 15377128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).