tetrakis(acetonitrile);manganese;bis(manganese(3+));bis(oxygen(2-));hexakis(pyridin-2-ylmethanolate);dibenzoate;diperchlorate;dihydrate

C58H62Cl2Mn4N10O22-8 — CID 139150580

IUPACtetrakis(acetonitrile);manganese;bis(manganese(3+));bis(oxygen(2-));hexakis(pyridin-2-ylmethanolate);dibenzoate;diperchlorate;dihydrate
SMILESCC#N.CC#N.CC#N.CC#N.O.O.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Mn+3].[Mn+3].[Mn].[Mn].[O-2].[O-2].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C7H6O2.6C6H6NO.4C2H3N.2ClHO4.4Mn.2H2O.2O/c2*8-7(9)6-4-2-1-3-5-6;6*8-5-6-3-1-2-4-7-6;4*1-2-3;2*2-1(3,4)5;;;;;;;;/h2*1-5H,(H,8,9);6*1-4H,5H2;4*1H3;2*(H,2,3,4,5);;;;;2*1H2;;/q;;6*-1;;;;;;;;;2*+3;;;2*-2/p-4
InChIKeySWKBERNPMVWDBM-UHFFFAOYSA-J
MW1541.84 g/mol
LogP-9.54
Rot. Bonds8

About tetrakis(acetonitrile);manganese;bis(manganese(3+));bis(oxygen(2-));hexakis(pyridin-2-ylmethanolate);dibenzoate;diperchlorate;dihydrate

tetrakis(acetonitrile);manganese;bis(manganese(3+));bis(oxygen(2-));hexakis(pyridin-2-ylmethanolate);dibenzoate;diperchlorate;dihydrate (PubChem CID 139150580) has the molecular formula C58H62Cl2Mn4N10O22-8 and a molecular weight of 1541.84 g/mol. Its IUPAC name is tetrakis(acetonitrile);manganese;bis(manganese(3+));bis(oxygen(2-));hexakis(pyridin-2-ylmethanolate);dibenzoate;diperchlorate;dihydrate.

Molecular Properties

Compound Nametetrakis(acetonitrile);manganese;bis(manganese(3+));bis(oxygen(2-));hexakis(pyridin-2-ylmethanolate);dibenzoate;diperchlorate;dihydrate
PubChem CID139150580
Molecular FormulaC58H62Cl2Mn4N10O22-8
Molecular Weight1541.84 g/mol
Exact Mass1540.10
IUPAC Nametetrakis(acetonitrile);manganese;bis(manganese(3+));bis(oxygen(2-));hexakis(pyridin-2-ylmethanolate);dibenzoate;diperchlorate;dihydrate
SMILESCC#N.CC#N.CC#N.CC#N.O.O.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Mn+3].[Mn+3].[Mn].[Mn].[O-2].[O-2].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C7H6O2.6C6H6NO.4C2H3N.2ClHO4.4Mn.2H2O.2O/c2*8-7(9)6-4-2-1-3-5-6;6*8-5-6-3-1-2-4-7-6;4*1-2-3;2*2-1(3,4)5;;;;;;;;/h2*1-5H,(H,8,9);6*1-4H,5H2;4*1H3;2*(H,2,3,4,5);;;;;2*1H2;;/q;;6*-1;;;;;;;;;2*+3;;;2*-2/p-4
InChIKeySWKBERNPMVWDBM-UHFFFAOYSA-J
XLogP-9.54
TPSA695.60 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds8
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001541.84
LogP ≤ 5-9.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

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Related Compounds

Bis(acetonitrile);bis(chromium(3+));bis(dysprosium(3+));hexakis(4-methylbenzoate);bis(2-[2-oxidoethyl(pyridin-2-ylmethyl)amino]ethanolate);dihydroxide
CID 139052977
bis(mu-4-chlorobenzoato-kappa^2^O:O')(4-chlorobenzoato-kappa^2^O,O')(4-chlorobenzoato-kappaO)tetrakis(mu^3^-2-pyridylmethanolato-kappa^4^N,O:O:O)tetracopper(II)
CID 139061183
mu-Terephthalato-bis[bis(2,2'-bipyridine)copper(II)] diperchlorate dihydrate
CID 139067420
Bis(2,2'-bipyridine-kappa^2^N,N')(4-methylbenzoato-kappa^2^O,O')copper(II) iodide hemihydrate
CID 139075222
Bis(di-2-pyridylmethanediol-kappa^3^N,O,N')nickel(II) dibenzoate
CID 139079602
Bis(dichloromethane);dodecakis(manganese(2+));tetrakis(manganese(3+));methanol;tetrakis(oxygen(2-));octakis(pyridin-2-ylmethanolate);icosabenzoate
CID 139132652
dodecakis(iron(3+));tetrakis((Z)-3-oxo-1,3-dipyridin-2-ylprop-1-en-1-olate);tetrakis(oxygen(2-));octabenzoate;dodecahydroxide;tetraperchlorate
CID 139135522
Bis(2-chlorobenzoate);tetrakis(dipyridin-2-ylmethanediolate);bis(gadolinium(3+));manganese;methanolate;bis(oxygen(2-));bis(pyridine);tetranitrate
CID 139144143
Dysprosium;dysprosium(3+);methanol;nickel(2+);nickel(3+);tetrakis(pyridin-2-ylmethanolate);pentabenzoate;perchlorate
CID 139160028
Dizinc;bis(dysprosium(3+));methanol;tetrakis(pyridin-2-ylmethanolate);pentabenzoate;perchlorate
CID 139160029
Methanol;nickel(2+);nickel(3+);tetrakis(pyridin-2-ylmethanolate);yttrium;yttrium(3+);pentabenzoate;perchlorate
CID 139160030
Tetracopper;tris(4-fluorobenzoate);tetrakis(pyridin-2-ylmethanolate);nitrate
CID 139167757

Frequently Asked Questions

What is the IUPAC name of tetrakis(acetonitrile);manganese;bis(manganese(3+));bis(oxygen(2-));hexakis(pyridin-2-ylmethanolate);dibenzoate;diperchlorate;dihydrate?
The IUPAC name of tetrakis(acetonitrile);manganese;bis(manganese(3+));bis(oxygen(2-));hexakis(pyridin-2-ylmethanolate);dibenzoate;diperchlorate;dihydrate (CID 139150580) is tetrakis(acetonitrile);manganese;bis(manganese(3+));bis(oxygen(2-));hexakis(pyridin-2-ylmethanolate);dibenzoate;diperchlorate;dihydrate.
What is the SMILES notation for tetrakis(acetonitrile);manganese;bis(manganese(3+));bis(oxygen(2-));hexakis(pyridin-2-ylmethanolate);dibenzoate;diperchlorate;dihydrate?
The canonical SMILES for tetrakis(acetonitrile);manganese;bis(manganese(3+));bis(oxygen(2-));hexakis(pyridin-2-ylmethanolate);dibenzoate;diperchlorate;dihydrate is CC#N.CC#N.CC#N.CC#N.O.O.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Mn+3].[Mn+3].[Mn].[Mn].[O-2].[O-2].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of tetrakis(acetonitrile);manganese;bis(manganese(3+));bis(oxygen(2-));hexakis(pyridin-2-ylmethanolate);dibenzoate;diperchlorate;dihydrate?
The InChIKey is SWKBERNPMVWDBM-UHFFFAOYSA-J. The full InChI is InChI=1S/2C7H6O2.6C6H6NO.4C2H3N.2ClHO4.4Mn.2H2O.2O/c2*8-7(9)6-4-2-1-3-5-6;6*8-5-6-3-1-2-4-7-6;4*1-2-3;2*2-1(3,4)5;;;;;;;;/h2*1-5H,(H,8,9);6*1-4H,5H2;4*1H3;2*(H,2,3,4,5);;;;;2*1H2;;/q;;6*-1;;;;;;;;;2*+3;;;2*-2/p-4.
What are the key properties of tetrakis(acetonitrile);manganese;bis(manganese(3+));bis(oxygen(2-));hexakis(pyridin-2-ylmethanolate);dibenzoate;diperchlorate;dihydrate?
tetrakis(acetonitrile);manganese;bis(manganese(3+));bis(oxygen(2-));hexakis(pyridin-2-ylmethanolate);dibenzoate;diperchlorate;dihydrate has a molecular weight of 1541.84 g/mol, XLogP of -9.54, 8 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(acetonitrile);manganese;bis(manganese(3+));bis(oxygen(2-));hexakis(pyridin-2-ylmethanolate);dibenzoate;diperchlorate;dihydrate is sourced from PubChem (CID 139150580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).