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

C30H51BN6O3 — CID 87432422

IUPACtris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl) borate
SMILESCC(C)c1cc(C(C)(C)C)nn1OB(On1nc(C(C)(C)C)cc1C(C)C)On1nc(C(C)(C)C)cc1C(C)C
InChIInChI=1S/C30H51BN6O3/c1-19(2)22-16-25(28(7,8)9)32-35(22)38-31(39-36-23(20(3)4)17-26(33-36)29(10,11)12)40-37-24(21(5)6)18-27(34-37)30(13,14)15/h16-21H,1-15H3
InChIKeyDTRWNOJIPFVZOC-UHFFFAOYSA-N
MW554.59 g/mol
LogP6.21
Rot. Bonds9

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

tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl) borate (PubChem CID 87432422) has the molecular formula C30H51BN6O3 and a molecular weight of 554.59 g/mol. Its IUPAC name is tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl) borate.

Molecular Properties

Compound Nametris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl) borate
PubChem CID87432422
Molecular FormulaC30H51BN6O3
Molecular Weight554.59 g/mol
Exact Mass554.41
IUPAC Nametris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl) borate
SMILESCC(C)c1cc(C(C)(C)C)nn1OB(On1nc(C(C)(C)C)cc1C(C)C)On1nc(C(C)(C)C)cc1C(C)C
InChIInChI=1S/C30H51BN6O3/c1-19(2)22-16-25(28(7,8)9)32-35(22)38-31(39-36-23(20(3)4)17-26(33-36)29(10,11)12)40-37-24(21(5)6)18-27(34-37)30(13,14)15/h16-21H,1-15H3
InChIKeyDTRWNOJIPFVZOC-UHFFFAOYSA-N
XLogP6.21
TPSA81.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.59
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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) borate?
The IUPAC name of tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl) borate (CID 87432422) is tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl) borate.
What is the SMILES notation for tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl) borate?
The canonical SMILES for tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl) borate is CC(C)c1cc(C(C)(C)C)nn1OB(On1nc(C(C)(C)C)cc1C(C)C)On1nc(C(C)(C)C)cc1C(C)C.
What is the InChIKey of tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl) borate?
The InChIKey is DTRWNOJIPFVZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51BN6O3/c1-19(2)22-16-25(28(7,8)9)32-35(22)38-31(39-36-23(20(3)4)17-26(33-36)29(10,11)12)40-37-24(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) borate?
tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl) borate has a molecular weight of 554.59 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl) borate is sourced from PubChem (CID 87432422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).