octakis(manganese(3+));oxolane;tetrakis(oxygen(2-));heptakis(2-pyrazol-1-id-3-ylphenolate);2-pyrazol-2-id-3-ylphenolate

C84H72Mn8N16O15 — CID 139161445

IUPACoctakis(manganese(3+));oxolane;tetrakis(oxygen(2-));heptakis(2-pyrazol-1-id-3-ylphenolate);2-pyrazol-2-id-3-ylphenolate
SMILESC1CCOC1.C1CCOC1.C1CCOC1.[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[O-2].[O-2].[O-2].[O-2].[O-]c1ccccc1-c1cc[n-]n1.[O-]c1ccccc1-c1cc[n-]n1.[O-]c1ccccc1-c1cc[n-]n1.[O-]c1ccccc1-c1cc[n-]n1.[O-]c1ccccc1-c1cc[n-]n1.[O-]c1ccccc1-c1cc[n-]n1.[O-]c1ccccc1-c1cc[n-]n1.[O-]c1ccccc1-c1ccn[n-]1
InChIInChI=1S/8C9H7N2O.3C4H8O.8Mn.4O/c8*12-9-4-2-1-3-7(9)8-5-6-10-11-8;3*1-2-4-5-3-1;;;;;;;;;;;;/h8*1-6H,(H-,10,11,12);3*1-4H2;;;;;;;;;;;;/q8*-1;;;;8*+3;4*-2/p-8
InChIKeyLWMCEWDOEVMOOL-UHFFFAOYSA-F
MW1985.10 g/mol
LogP8.13
Rot. Bonds8

About octakis(manganese(3+));oxolane;tetrakis(oxygen(2-));heptakis(2-pyrazol-1-id-3-ylphenolate);2-pyrazol-2-id-3-ylphenolate

octakis(manganese(3+));oxolane;tetrakis(oxygen(2-));heptakis(2-pyrazol-1-id-3-ylphenolate);2-pyrazol-2-id-3-ylphenolate (PubChem CID 139161445) has the molecular formula C84H72Mn8N16O15 and a molecular weight of 1985.10 g/mol. Its IUPAC name is octakis(manganese(3+));oxolane;tetrakis(oxygen(2-));heptakis(2-pyrazol-1-id-3-ylphenolate);2-pyrazol-2-id-3-ylphenolate.

Molecular Properties

Compound Nameoctakis(manganese(3+));oxolane;tetrakis(oxygen(2-));heptakis(2-pyrazol-1-id-3-ylphenolate);2-pyrazol-2-id-3-ylphenolate
PubChem CID139161445
Molecular FormulaC84H72Mn8N16O15
Molecular Weight1985.10 g/mol
Exact Mass1984.04
IUPAC Nameoctakis(manganese(3+));oxolane;tetrakis(oxygen(2-));heptakis(2-pyrazol-1-id-3-ylphenolate);2-pyrazol-2-id-3-ylphenolate
SMILESC1CCOC1.C1CCOC1.C1CCOC1.[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[O-2].[O-2].[O-2].[O-2].[O-]c1ccccc1-c1cc[n-]n1.[O-]c1ccccc1-c1cc[n-]n1.[O-]c1ccccc1-c1cc[n-]n1.[O-]c1ccccc1-c1cc[n-]n1.[O-]c1ccccc1-c1cc[n-]n1.[O-]c1ccccc1-c1cc[n-]n1.[O-]c1ccccc1-c1cc[n-]n1.[O-]c1ccccc1-c1ccn[n-]1
InChIInChI=1S/8C9H7N2O.3C4H8O.8Mn.4O/c8*12-9-4-2-1-3-7(9)8-5-6-10-11-8;3*1-2-4-5-3-1;;;;;;;;;;;;/h8*1-6H,(H-,10,11,12);3*1-4H2;;;;;;;;;;;;/q8*-1;;;;8*+3;4*-2/p-8
InChIKeyLWMCEWDOEVMOOL-UHFFFAOYSA-F
XLogP8.13
TPSA542.09 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001985.10
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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Related Compounds

Ethanol;tris(manganese(3+));4-methyl-2-pyrazol-1-id-3-ylphenolate;bis(4-methyl-2-pyrazol-2-id-3-ylphenolate);oxygen(2-);chloride
CID 139118599
CID 139137456
CID 139137456
Octakis(cobalt(2+));methanol;octakis(2-[1-(2-oxidoethyl)pyrazol-3-yl]phenolate)
CID 139140838
Ethanol;tris(manganese(3+));tris(2-(5-methylpyrazol-2-id-3-yl)phenolate);oxygen(2-);acetate
CID 139149953
manganese;manganese(3+);methanol;methanolate;2-(5-methylpyrazol-1-id-3-yl)phenolate;2-(5-methylpyrazol-2-id-3-yl)phenolate;bis(2-(5-methyl-1H-pyrazol-3-yl)phenolate)
CID 139158866
Ethanol;octakis(manganese(3+));tetrakis(oxygen(2-));tris(2-pyrazol-1-id-3-ylphenolate);pentakis(2-pyrazol-2-id-3-ylphenolate)
CID 139161446
Tris(manganese(3+));methanol;oxygen(2-);bis(2-pyrazol-1-id-3-ylphenolate);2-pyrazol-2-id-3-ylphenolate;acetate
CID 168344941
4-Bromo-2-pyrazol-1-id-3-ylphenolate;bis(4-bromo-2-pyrazol-2-id-3-ylphenolate);manganese;bis(manganese(3+));methanol;methanolate;oxygen(2-);azide
CID 168350326

Frequently Asked Questions

What is the IUPAC name of octakis(manganese(3+));oxolane;tetrakis(oxygen(2-));heptakis(2-pyrazol-1-id-3-ylphenolate);2-pyrazol-2-id-3-ylphenolate?
The IUPAC name of octakis(manganese(3+));oxolane;tetrakis(oxygen(2-));heptakis(2-pyrazol-1-id-3-ylphenolate);2-pyrazol-2-id-3-ylphenolate (CID 139161445) is octakis(manganese(3+));oxolane;tetrakis(oxygen(2-));heptakis(2-pyrazol-1-id-3-ylphenolate);2-pyrazol-2-id-3-ylphenolate.
What is the SMILES notation for octakis(manganese(3+));oxolane;tetrakis(oxygen(2-));heptakis(2-pyrazol-1-id-3-ylphenolate);2-pyrazol-2-id-3-ylphenolate?
The canonical SMILES for octakis(manganese(3+));oxolane;tetrakis(oxygen(2-));heptakis(2-pyrazol-1-id-3-ylphenolate);2-pyrazol-2-id-3-ylphenolate is C1CCOC1.C1CCOC1.C1CCOC1.[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[O-2].[O-2].[O-2].[O-2].[O-]c1ccccc1-c1cc[n-]n1.[O-]c1ccccc1-c1cc[n-]n1.[O-]c1ccccc1-c1cc[n-]n1.[O-]c1ccccc1-c1cc[n-]n1.[O-]c1ccccc1-c1cc[n-]n1.[O-]c1ccccc1-c1cc[n-]n1.[O-]c1ccccc1-c1cc[n-]n1.[O-]c1ccccc1-c1ccn[n-]1.
What is the InChIKey of octakis(manganese(3+));oxolane;tetrakis(oxygen(2-));heptakis(2-pyrazol-1-id-3-ylphenolate);2-pyrazol-2-id-3-ylphenolate?
The InChIKey is LWMCEWDOEVMOOL-UHFFFAOYSA-F. The full InChI is InChI=1S/8C9H7N2O.3C4H8O.8Mn.4O/c8*12-9-4-2-1-3-7(9)8-5-6-10-11-8;3*1-2-4-5-3-1;;;;;;;;;;;;/h8*1-6H,(H-,10,11,12);3*1-4H2;;;;;;;;;;;;/q8*-1;;;;8*+3;4*-2/p-8.
What are the key properties of octakis(manganese(3+));oxolane;tetrakis(oxygen(2-));heptakis(2-pyrazol-1-id-3-ylphenolate);2-pyrazol-2-id-3-ylphenolate?
octakis(manganese(3+));oxolane;tetrakis(oxygen(2-));heptakis(2-pyrazol-1-id-3-ylphenolate);2-pyrazol-2-id-3-ylphenolate has a molecular weight of 1985.10 g/mol, XLogP of 8.13, 8 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(manganese(3+));oxolane;tetrakis(oxygen(2-));heptakis(2-pyrazol-1-id-3-ylphenolate);2-pyrazol-2-id-3-ylphenolate is sourced from PubChem (CID 139161445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).