samarium;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)

C30H44B2N12Sm-2 — CID 139133851

IUPACsamarium;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)
SMILESCc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.[Sm]
InChIInChI=1S/2C15H22BN6.Sm/c2*1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;/h2*7-9,16H,1-6H3;/q2*-1;
InChIKeyVDCPYPJLQLVWOM-UHFFFAOYSA-N
MW744.75 g/mol
LogP3.58
Rot. Bonds6

About samarium;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)

samarium;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide) (PubChem CID 139133851) has the molecular formula C30H44B2N12Sm-2 and a molecular weight of 744.75 g/mol. Its IUPAC name is samarium;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide).

Molecular Properties

Compound Namesamarium;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)
PubChem CID139133851
Molecular FormulaC30H44B2N12Sm-2
Molecular Weight744.75 g/mol
Exact Mass746.32
IUPAC Namesamarium;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)
SMILESCc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.[Sm]
InChIInChI=1S/2C15H22BN6.Sm/c2*1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;/h2*7-9,16H,1-6H3;/q2*-1;
InChIKeyVDCPYPJLQLVWOM-UHFFFAOYSA-N
XLogP3.58
TPSA106.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.75
LogP ≤ 53.58
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 samarium;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)?
The IUPAC name of samarium;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide) (CID 139133851) is samarium;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide).
What is the SMILES notation for samarium;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)?
The canonical SMILES for samarium;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide) is Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.[Sm].
What is the InChIKey of samarium;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)?
The InChIKey is VDCPYPJLQLVWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H22BN6.Sm/c2*1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;/h2*7-9,16H,1-6H3;/q2*-1;.
What are the key properties of samarium;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)?
samarium;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide) has a molecular weight of 744.75 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for samarium;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide) is sourced from PubChem (CID 139133851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).