(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)-bis[(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)oxy]borane

C30H51BN6O2 — CID 141036810

IUPAC(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)-bis[(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)oxy]borane
SMILESCC(C)c1cc(C(C)(C)C)nn1OB(On1nc(C(C)(C)C)cc1C(C)C)n1nc(C(C)(C)C)cc1C(C)C
InChIInChI=1S/C30H51BN6O2/c1-19(2)22-16-25(28(7,8)9)32-35(22)31(38-36-23(20(3)4)17-26(33-36)29(10,11)12)39-37-24(21(5)6)18-27(34-37)30(13,14)15/h16-21H,1-15H3
InChIKeyXBKIQKUDGTYUQL-UHFFFAOYSA-N
MW538.59 g/mol
LogP6.63
Rot. Bonds8

About (3-tert-butyl-5-propan-2-ylpyrazol-1-yl)-bis[(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)oxy]borane

(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)-bis[(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)oxy]borane (PubChem CID 141036810) has the molecular formula C30H51BN6O2 and a molecular weight of 538.59 g/mol. Its IUPAC name is (3-tert-butyl-5-propan-2-ylpyrazol-1-yl)-bis[(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)oxy]borane.

Molecular Properties

Compound Name(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)-bis[(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)oxy]borane
PubChem CID141036810
Molecular FormulaC30H51BN6O2
Molecular Weight538.59 g/mol
Exact Mass538.42
IUPAC Name(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)-bis[(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)oxy]borane
SMILESCC(C)c1cc(C(C)(C)C)nn1OB(On1nc(C(C)(C)C)cc1C(C)C)n1nc(C(C)(C)C)cc1C(C)C
InChIInChI=1S/C30H51BN6O2/c1-19(2)22-16-25(28(7,8)9)32-35(22)31(38-36-23(20(3)4)17-26(33-36)29(10,11)12)39-37-24(21(5)6)18-27(34-37)30(13,14)15/h16-21H,1-15H3
InChIKeyXBKIQKUDGTYUQL-UHFFFAOYSA-N
XLogP6.63
TPSA71.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.59
LogP ≤ 56.63
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

tris(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)boranuide
CID 15377500
3-tert-butyl-1-(2-methoxyphenyl)-5-propan-2-ylpyrazole
CID 58171700
3-tert-butyl-1-(4-methoxyphenyl)-5-propan-2-ylpyrazole
CID 59766629
2-(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)pyridine
CID 166024324
2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(4-propan-2-ylphenyl)ethanamine
CID 83986514
1-tert-butyl-3-(4-methylphenyl)-5-propan-2-ylpyrazole
CID 59222294
2-(3-tert-butyl-1-methylpyrazol-5-yl)-N-methylpropan-1-amine
CID 83834642
2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(4-tert-butylphenyl)ethanamine
CID 83987721
2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)ethanamine
CID 83986380
1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-propan-2-ylphenyl)urea
CID 42731468
(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)thiourea
CID 88875774
2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(4-methoxy-3-methylphenyl)ethanamine
CID 83986828

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-5-propan-2-ylpyrazol-1-yl)-bis[(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)oxy]borane?
The IUPAC name of (3-tert-butyl-5-propan-2-ylpyrazol-1-yl)-bis[(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)oxy]borane (CID 141036810) is (3-tert-butyl-5-propan-2-ylpyrazol-1-yl)-bis[(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)oxy]borane.
What is the SMILES notation for (3-tert-butyl-5-propan-2-ylpyrazol-1-yl)-bis[(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)oxy]borane?
The canonical SMILES for (3-tert-butyl-5-propan-2-ylpyrazol-1-yl)-bis[(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)oxy]borane is CC(C)c1cc(C(C)(C)C)nn1OB(On1nc(C(C)(C)C)cc1C(C)C)n1nc(C(C)(C)C)cc1C(C)C.
What is the InChIKey of (3-tert-butyl-5-propan-2-ylpyrazol-1-yl)-bis[(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)oxy]borane?
The InChIKey is XBKIQKUDGTYUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51BN6O2/c1-19(2)22-16-25(28(7,8)9)32-35(22)31(38-36-23(20(3)4)17-26(33-36)29(10,11)12)39-37-24(21(5)6)18-27(34-37)30(13,14)15/h16-21H,1-15H3.
What are the key properties of (3-tert-butyl-5-propan-2-ylpyrazol-1-yl)-bis[(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)oxy]borane?
(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)-bis[(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)oxy]borane has a molecular weight of 538.59 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-5-propan-2-ylpyrazol-1-yl)-bis[(3-tert-butyl-5-propan-2-ylpyrazol-1-yl)oxy]borane is sourced from PubChem (CID 141036810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).