tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)borane

C30H51BN6 — CID 91446236

IUPACtris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)borane
SMILESCC(C)c1cc(C(C)(C)C)nn1B(n1nc(C(C)(C)C)cc1C(C)C)n1nc(C(C)(C)C)cc1C(C)C
InChIInChI=1S/C30H51BN6/c1-19(2)22-16-25(28(7,8)9)32-35(22)31(36-23(20(3)4)17-26(33-36)29(10,11)12)37-24(21(5)6)18-27(34-37)30(13,14)15/h16-21H,1-15H3
InChIKeyFBEHOBKVRXHVBA-UHFFFAOYSA-N
MW506.59 g/mol
LogP7.47
Rot. Bonds6

About tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)borane

tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)borane (PubChem CID 91446236) has the molecular formula C30H51BN6 and a molecular weight of 506.59 g/mol. Its IUPAC name is tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)borane.

Molecular Properties

Compound Nametris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)borane
PubChem CID91446236
Molecular FormulaC30H51BN6
Molecular Weight506.59 g/mol
Exact Mass506.43
IUPAC Nametris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)borane
SMILESCC(C)c1cc(C(C)(C)C)nn1B(n1nc(C(C)(C)C)cc1C(C)C)n1nc(C(C)(C)C)cc1C(C)C
InChIInChI=1S/C30H51BN6/c1-19(2)22-16-25(28(7,8)9)32-35(22)31(36-23(20(3)4)17-26(33-36)29(10,11)12)37-24(21(5)6)18-27(34-37)30(13,14)15/h16-21H,1-15H3
InChIKeyFBEHOBKVRXHVBA-UHFFFAOYSA-N
XLogP7.47
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)borane?
The IUPAC name of tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)borane (CID 91446236) is tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)borane.
What is the SMILES notation for tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)borane?
The canonical SMILES for tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)borane is CC(C)c1cc(C(C)(C)C)nn1B(n1nc(C(C)(C)C)cc1C(C)C)n1nc(C(C)(C)C)cc1C(C)C.
What is the InChIKey of tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)borane?
The InChIKey is FBEHOBKVRXHVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51BN6/c1-19(2)22-16-25(28(7,8)9)32-35(22)31(36-23(20(3)4)17-26(33-36)29(10,11)12)37-24(21(5)6)18-27(34-37)30(13,14)15/h16-21H,1-15H3.
What are the key properties of tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)borane?
tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)borane has a molecular weight of 506.59 g/mol, XLogP of 7.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)borane is sourced from PubChem (CID 91446236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).