bis(bis[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);chromium(2+)

C36H64B2CrN8 — CID 139154857

IUPACbis(bis[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);chromium(2+)
SMILESCC(C)c1cc(C(C)C)n([BH2-]n2nc(C(C)C)cc2C(C)C)n1.CC(C)c1cc(C(C)C)n([BH2-]n2nc(C(C)C)cc2C(C)C)n1.[Cr+2]
InChIInChI=1S/2C18H32BN4.Cr/c2*1-11(2)15-9-17(13(5)6)22(20-15)19-23-18(14(7)8)10-16(21-23)12(3)4;/h2*9-14H,19H2,1-8H3;/q2*-1;+2
InChIKeyQRAXAVCTOJECEG-UHFFFAOYSA-N
MW682.58 g/mol
LogP7.93
Rot. Bonds12

About bis(bis[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);chromium(2+)

bis(bis[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);chromium(2+) (PubChem CID 139154857) has the molecular formula C36H64B2CrN8 and a molecular weight of 682.58 g/mol. Its IUPAC name is bis(bis[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);chromium(2+).

Molecular Properties

Compound Namebis(bis[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);chromium(2+)
PubChem CID139154857
Molecular FormulaC36H64B2CrN8
Molecular Weight682.58 g/mol
Exact Mass682.48
IUPAC Namebis(bis[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);chromium(2+)
SMILESCC(C)c1cc(C(C)C)n([BH2-]n2nc(C(C)C)cc2C(C)C)n1.CC(C)c1cc(C(C)C)n([BH2-]n2nc(C(C)C)cc2C(C)C)n1.[Cr+2]
InChIInChI=1S/2C18H32BN4.Cr/c2*1-11(2)15-9-17(13(5)6)22(20-15)19-23-18(14(7)8)10-16(21-23)12(3)4;/h2*9-14H,19H2,1-8H3;/q2*-1;+2
InChIKeyQRAXAVCTOJECEG-UHFFFAOYSA-N
XLogP7.93
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.58
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(1-methyl-3-propan-2-ylpyrazol-5-yl)ethanamine
CID 96738058
2-propan-2-yl-1,5-diazabicyclo[2.1.0]penta-2,4-diene
CID 155057395
1,5-dimethyl-3-propan-2-ylpyrazole
CID 10796815
1-(difluoromethyl)-5-propan-2-ylpyrazol-3-amine
CID 169166896
1,3-diethyl-5-propan-2-ylpyrazole
CID 118564106
2,5,7-tri(propan-2-yl)pyrrolo[1,2-b]pyridazine
CID 170937995
tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide
CID 15377500
2,6-di(propan-2-yl)pyrazolo[1,5-b]pyridazine
CID 59534162
3-chloro-1-methyl-5-propan-2-ylpyrazole
CID 58448762
5-chloro-1,3-di(propan-2-yl)pyrazole
CID 66020569
2-(1-methyl-3-propan-2-ylpyrazol-5-yl)butanal
CID 83830794
2-propan-2-ylpyrazolo[1,5-a]pyrimidine
CID 59747998

Frequently Asked Questions

What is the IUPAC name of bis(bis[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);chromium(2+)?
The IUPAC name of bis(bis[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);chromium(2+) (CID 139154857) is bis(bis[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);chromium(2+).
What is the SMILES notation for bis(bis[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);chromium(2+)?
The canonical SMILES for bis(bis[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);chromium(2+) is CC(C)c1cc(C(C)C)n([BH2-]n2nc(C(C)C)cc2C(C)C)n1.CC(C)c1cc(C(C)C)n([BH2-]n2nc(C(C)C)cc2C(C)C)n1.[Cr+2].
What is the InChIKey of bis(bis[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);chromium(2+)?
The InChIKey is QRAXAVCTOJECEG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H32BN4.Cr/c2*1-11(2)15-9-17(13(5)6)22(20-15)19-23-18(14(7)8)10-16(21-23)12(3)4;/h2*9-14H,19H2,1-8H3;/q2*-1;+2.
What are the key properties of bis(bis[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);chromium(2+)?
bis(bis[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);chromium(2+) has a molecular weight of 682.58 g/mol, XLogP of 7.93, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide);chromium(2+) is sourced from PubChem (CID 139154857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).