heptakis(2,2-dimethylpropanoate);manganese(2+);hexakis(manganese(3+));tris(oxygen(2-));tetrakis(2-pyridin-2-ylpropan-2-olate);trihydroxide

C67H106Mn7N4O24 — CID 139131571

IUPACheptakis(2,2-dimethylpropanoate);manganese(2+);hexakis(manganese(3+));tris(oxygen(2-));tetrakis(2-pyridin-2-ylpropan-2-olate);trihydroxide
SMILESCC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)([O-])c1ccccn1.CC(C)([O-])c1ccccn1.CC(C)([O-])c1ccccn1.CC(C)([O-])c1ccccn1.[Mn+2].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[O-2].[O-2].[O-2].[OH-].[OH-].[OH-]
InChIInChI=1S/4C8H10NO.7C5H10O2.7Mn.3H2O.3O/c4*1-8(2,10)7-5-3-4-6-9-7;7*1-5(2,3)4(6)7;;;;;;;;;;;;;/h4*3-6H,1-2H3;7*1-3H3,(H,6,7);;;;;;;;3*1H2;;;/q4*-1;;;;;;;;+2;6*+3;;;;3*-2/p-10
InChIKeyBPBOTPYLVZLFSV-UHFFFAOYSA-D
MW1736.15 g/mol
LogP0.28
Rot. Bonds4

About heptakis(2,2-dimethylpropanoate);manganese(2+);hexakis(manganese(3+));tris(oxygen(2-));tetrakis(2-pyridin-2-ylpropan-2-olate);trihydroxide

heptakis(2,2-dimethylpropanoate);manganese(2+);hexakis(manganese(3+));tris(oxygen(2-));tetrakis(2-pyridin-2-ylpropan-2-olate);trihydroxide (PubChem CID 139131571) has the molecular formula C67H106Mn7N4O24 and a molecular weight of 1736.15 g/mol. Its IUPAC name is heptakis(2,2-dimethylpropanoate);manganese(2+);hexakis(manganese(3+));tris(oxygen(2-));tetrakis(2-pyridin-2-ylpropan-2-olate);trihydroxide.

Molecular Properties

Compound Nameheptakis(2,2-dimethylpropanoate);manganese(2+);hexakis(manganese(3+));tris(oxygen(2-));tetrakis(2-pyridin-2-ylpropan-2-olate);trihydroxide
PubChem CID139131571
Molecular FormulaC67H106Mn7N4O24
Molecular Weight1736.15 g/mol
Exact Mass1735.29
IUPAC Nameheptakis(2,2-dimethylpropanoate);manganese(2+);hexakis(manganese(3+));tris(oxygen(2-));tetrakis(2-pyridin-2-ylpropan-2-olate);trihydroxide
SMILESCC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)([O-])c1ccccn1.CC(C)([O-])c1ccccn1.CC(C)([O-])c1ccccn1.CC(C)([O-])c1ccccn1.[Mn+2].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[O-2].[O-2].[O-2].[OH-].[OH-].[OH-]
InChIInChI=1S/4C8H10NO.7C5H10O2.7Mn.3H2O.3O/c4*1-8(2,10)7-5-3-4-6-9-7;7*1-5(2,3)4(6)7;;;;;;;;;;;;;/h4*3-6H,1-2H3;7*1-3H3,(H,6,7);;;;;;;;3*1H2;;;/q4*-1;;;;;;;;+2;6*+3;;;;3*-2/p-10
InChIKeyBPBOTPYLVZLFSV-UHFFFAOYSA-D
XLogP0.28
TPSA600.21 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds4
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001736.15
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

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Frequently Asked Questions

What is the IUPAC name of heptakis(2,2-dimethylpropanoate);manganese(2+);hexakis(manganese(3+));tris(oxygen(2-));tetrakis(2-pyridin-2-ylpropan-2-olate);trihydroxide?
The IUPAC name of heptakis(2,2-dimethylpropanoate);manganese(2+);hexakis(manganese(3+));tris(oxygen(2-));tetrakis(2-pyridin-2-ylpropan-2-olate);trihydroxide (CID 139131571) is heptakis(2,2-dimethylpropanoate);manganese(2+);hexakis(manganese(3+));tris(oxygen(2-));tetrakis(2-pyridin-2-ylpropan-2-olate);trihydroxide.
What is the SMILES notation for heptakis(2,2-dimethylpropanoate);manganese(2+);hexakis(manganese(3+));tris(oxygen(2-));tetrakis(2-pyridin-2-ylpropan-2-olate);trihydroxide?
The canonical SMILES for heptakis(2,2-dimethylpropanoate);manganese(2+);hexakis(manganese(3+));tris(oxygen(2-));tetrakis(2-pyridin-2-ylpropan-2-olate);trihydroxide is CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)([O-])c1ccccn1.CC(C)([O-])c1ccccn1.CC(C)([O-])c1ccccn1.CC(C)([O-])c1ccccn1.[Mn+2].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[O-2].[O-2].[O-2].[OH-].[OH-].[OH-].
What is the InChIKey of heptakis(2,2-dimethylpropanoate);manganese(2+);hexakis(manganese(3+));tris(oxygen(2-));tetrakis(2-pyridin-2-ylpropan-2-olate);trihydroxide?
The InChIKey is BPBOTPYLVZLFSV-UHFFFAOYSA-D. The full InChI is InChI=1S/4C8H10NO.7C5H10O2.7Mn.3H2O.3O/c4*1-8(2,10)7-5-3-4-6-9-7;7*1-5(2,3)4(6)7;;;;;;;;;;;;;/h4*3-6H,1-2H3;7*1-3H3,(H,6,7);;;;;;;;3*1H2;;;/q4*-1;;;;;;;;+2;6*+3;;;;3*-2/p-10.
What are the key properties of heptakis(2,2-dimethylpropanoate);manganese(2+);hexakis(manganese(3+));tris(oxygen(2-));tetrakis(2-pyridin-2-ylpropan-2-olate);trihydroxide?
heptakis(2,2-dimethylpropanoate);manganese(2+);hexakis(manganese(3+));tris(oxygen(2-));tetrakis(2-pyridin-2-ylpropan-2-olate);trihydroxide has a molecular weight of 1736.15 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for heptakis(2,2-dimethylpropanoate);manganese(2+);hexakis(manganese(3+));tris(oxygen(2-));tetrakis(2-pyridin-2-ylpropan-2-olate);trihydroxide is sourced from PubChem (CID 139131571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).