manganese;bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);dihydrate

C54H96B2Mn2N12O2-2 — CID 15809428

IUPACmanganese;bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);dihydrate
SMILESCC(C)c1cc(C(C)C)n([BH-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.CC(C)c1cc(C(C)C)n([BH-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.O.O.[Mn].[Mn]
InChIInChI=1S/2C27H46BN6.2Mn.2H2O/c2*1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;;;;/h2*13-21,28H,1-12H3;;;2*1H2/q2*-1;;;;
InChIKeyYAFRENOWSDWEFL-UHFFFAOYSA-N
MW1076.94 g/mol
LogP11.70
Rot. Bonds18

About manganese;bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);dihydrate

manganese;bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);dihydrate (PubChem CID 15809428) has the molecular formula C54H96B2Mn2N12O2-2 and a molecular weight of 1076.94 g/mol. Its IUPAC name is manganese;bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);dihydrate.

Molecular Properties

Compound Namemanganese;bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);dihydrate
PubChem CID15809428
Molecular FormulaC54H96B2Mn2N12O2-2
Molecular Weight1076.94 g/mol
Exact Mass1076.67
IUPAC Namemanganese;bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);dihydrate
SMILESCC(C)c1cc(C(C)C)n([BH-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.CC(C)c1cc(C(C)C)n([BH-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.O.O.[Mn].[Mn]
InChIInChI=1S/2C27H46BN6.2Mn.2H2O/c2*1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;;;;/h2*13-21,28H,1-12H3;;;2*1H2/q2*-1;;;;
InChIKeyYAFRENOWSDWEFL-UHFFFAOYSA-N
XLogP11.70
TPSA169.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001076.94
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of manganese;bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);dihydrate?
The IUPAC name of manganese;bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);dihydrate (CID 15809428) is manganese;bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);dihydrate.
What is the SMILES notation for manganese;bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);dihydrate?
The canonical SMILES for manganese;bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);dihydrate is CC(C)c1cc(C(C)C)n([BH-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.CC(C)c1cc(C(C)C)n([BH-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.O.O.[Mn].[Mn].
What is the InChIKey of manganese;bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);dihydrate?
The InChIKey is YAFRENOWSDWEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H46BN6.2Mn.2H2O/c2*1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;;;;/h2*13-21,28H,1-12H3;;;2*1H2/q2*-1;;;;.
What are the key properties of manganese;bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);dihydrate?
manganese;bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);dihydrate has a molecular weight of 1076.94 g/mol, XLogP of 11.70, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for manganese;bis(tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);dihydrate is sourced from PubChem (CID 15809428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).