dicalcium;hexakis(manganese(3+));tris(oxygen(2-));hexakis(pyridin-2-ylmethanolate);hexabenzoate;tetraperchlorate;tetradecahydrate

C78H94Ca2Cl4Mn6N6O51 — CID 139203613

IUPACdicalcium;hexakis(manganese(3+));tris(oxygen(2-));hexakis(pyridin-2-ylmethanolate);hexabenzoate;tetraperchlorate;tetradecahydrate
SMILESO.O.O.O.O.O.O.O.O.O.O.O.O.O.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Ca+2].[Ca+2].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[O-2].[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-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/6C7H6O2.6C6H6NO.2Ca.4ClHO4.6Mn.14H2O.3O/c6*8-7(9)6-4-2-1-3-5-6;6*8-5-6-3-1-2-4-7-6;;;4*2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;/h6*1-5H,(H,8,9);6*1-4H,5H2;;;4*(H,2,3,4,5);;;;;;;14*1H2;;;/q;;;;;;6*-1;2*+2;;;;;6*+3;;;;;;;;;;;;;;;3*-2/p-10
InChIKeyHHBZOQOLCNWPDK-UHFFFAOYSA-D
MW2483.20 g/mol
LogP-31.75
Rot. Bonds12

About dicalcium;hexakis(manganese(3+));tris(oxygen(2-));hexakis(pyridin-2-ylmethanolate);hexabenzoate;tetraperchlorate;tetradecahydrate

dicalcium;hexakis(manganese(3+));tris(oxygen(2-));hexakis(pyridin-2-ylmethanolate);hexabenzoate;tetraperchlorate;tetradecahydrate (PubChem CID 139203613) has the molecular formula C78H94Ca2Cl4Mn6N6O51 and a molecular weight of 2483.20 g/mol. Its IUPAC name is dicalcium;hexakis(manganese(3+));tris(oxygen(2-));hexakis(pyridin-2-ylmethanolate);hexabenzoate;tetraperchlorate;tetradecahydrate.

Molecular Properties

Compound Namedicalcium;hexakis(manganese(3+));tris(oxygen(2-));hexakis(pyridin-2-ylmethanolate);hexabenzoate;tetraperchlorate;tetradecahydrate
PubChem CID139203613
Molecular FormulaC78H94Ca2Cl4Mn6N6O51
Molecular Weight2483.20 g/mol
Exact Mass2479.92
IUPAC Namedicalcium;hexakis(manganese(3+));tris(oxygen(2-));hexakis(pyridin-2-ylmethanolate);hexabenzoate;tetraperchlorate;tetradecahydrate
SMILESO.O.O.O.O.O.O.O.O.O.O.O.O.O.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Ca+2].[Ca+2].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[O-2].[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-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/6C7H6O2.6C6H6NO.2Ca.4ClHO4.6Mn.14H2O.3O/c6*8-7(9)6-4-2-1-3-5-6;6*8-5-6-3-1-2-4-7-6;;;4*2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;/h6*1-5H,(H,8,9);6*1-4H,5H2;;;4*(H,2,3,4,5);;;;;;;14*1H2;;;/q;;;;;;6*-1;2*+2;;;;;6*+3;;;;;;;;;;;;;;;3*-2/p-10
InChIKeyHHBZOQOLCNWPDK-UHFFFAOYSA-D
XLogP-31.75
TPSA1351.94 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds12
Heavy Atoms147
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002483.20
LogP ≤ 5-31.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

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Frequently Asked Questions

What is the IUPAC name of dicalcium;hexakis(manganese(3+));tris(oxygen(2-));hexakis(pyridin-2-ylmethanolate);hexabenzoate;tetraperchlorate;tetradecahydrate?
The IUPAC name of dicalcium;hexakis(manganese(3+));tris(oxygen(2-));hexakis(pyridin-2-ylmethanolate);hexabenzoate;tetraperchlorate;tetradecahydrate (CID 139203613) is dicalcium;hexakis(manganese(3+));tris(oxygen(2-));hexakis(pyridin-2-ylmethanolate);hexabenzoate;tetraperchlorate;tetradecahydrate.
What is the SMILES notation for dicalcium;hexakis(manganese(3+));tris(oxygen(2-));hexakis(pyridin-2-ylmethanolate);hexabenzoate;tetraperchlorate;tetradecahydrate?
The canonical SMILES for dicalcium;hexakis(manganese(3+));tris(oxygen(2-));hexakis(pyridin-2-ylmethanolate);hexabenzoate;tetraperchlorate;tetradecahydrate is O.O.O.O.O.O.O.O.O.O.O.O.O.O.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Ca+2].[Ca+2].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[O-2].[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-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of dicalcium;hexakis(manganese(3+));tris(oxygen(2-));hexakis(pyridin-2-ylmethanolate);hexabenzoate;tetraperchlorate;tetradecahydrate?
The InChIKey is HHBZOQOLCNWPDK-UHFFFAOYSA-D. The full InChI is InChI=1S/6C7H6O2.6C6H6NO.2Ca.4ClHO4.6Mn.14H2O.3O/c6*8-7(9)6-4-2-1-3-5-6;6*8-5-6-3-1-2-4-7-6;;;4*2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;/h6*1-5H,(H,8,9);6*1-4H,5H2;;;4*(H,2,3,4,5);;;;;;;14*1H2;;;/q;;;;;;6*-1;2*+2;;;;;6*+3;;;;;;;;;;;;;;;3*-2/p-10.
What are the key properties of dicalcium;hexakis(manganese(3+));tris(oxygen(2-));hexakis(pyridin-2-ylmethanolate);hexabenzoate;tetraperchlorate;tetradecahydrate?
dicalcium;hexakis(manganese(3+));tris(oxygen(2-));hexakis(pyridin-2-ylmethanolate);hexabenzoate;tetraperchlorate;tetradecahydrate has a molecular weight of 2483.20 g/mol, XLogP of -31.75, 12 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;hexakis(manganese(3+));tris(oxygen(2-));hexakis(pyridin-2-ylmethanolate);hexabenzoate;tetraperchlorate;tetradecahydrate is sourced from PubChem (CID 139203613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).