ethane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazole

C30H35BN2O2 — CID 143451322

IUPACethane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazole
SMILESCC.CC1(C)OB(c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C28H29BN2O2.C2H6/c1-26(2)27(3,4)33-29(32-26)25-20-30-31(21-25)28(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24;1-2/h5-21H,1-4H3;1-2H3
InChIKeyHMOYBUIGVVLETJ-UHFFFAOYSA-N
MW466.43 g/mol
LogP6.05
Rot. Bonds5

About ethane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazole

ethane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazole (PubChem CID 143451322) has the molecular formula C30H35BN2O2 and a molecular weight of 466.43 g/mol. Its IUPAC name is ethane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazole.

Molecular Properties

Compound Nameethane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazole
PubChem CID143451322
Molecular FormulaC30H35BN2O2
Molecular Weight466.43 g/mol
Exact Mass466.28
IUPAC Nameethane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazole
SMILESCC.CC1(C)OB(c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C28H29BN2O2.C2H6/c1-26(2)27(3,4)33-29(32-26)25-20-30-31(21-25)28(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24;1-2/h5-21H,1-4H3;1-2H3
InChIKeyHMOYBUIGVVLETJ-UHFFFAOYSA-N
XLogP6.05
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.43
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 2734771
1-benzyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 129984305
4-Bromo-1-trityl-1H-pyrazole
CID 10834188
1-Benzyl-1H-pyrazole-5-boronic acid, pinacol ester
CID 70700949
1-[4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzyl]-1H-pyrazole
CID 71306539
1-Methyl-4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1H-pyrazole
CID 89835912
1-[3-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzyl]-1H-pyrazole
CID 71306560
1-{[4-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-1H-pyrazole
CID 71756039
1-((2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methyl)-1H-pyrazole
CID 133613568
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
CID 135064093
1-Benzyl-3,4-diphenylpyrazole
CID 151761837
1-(2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)-1H-pyrazole
CID 12089522

Frequently Asked Questions

What is the IUPAC name of ethane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazole?
The IUPAC name of ethane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazole (CID 143451322) is ethane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazole.
What is the SMILES notation for ethane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazole?
The canonical SMILES for ethane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazole is CC.CC1(C)OB(c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)OC1(C)C.
What is the InChIKey of ethane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazole?
The InChIKey is HMOYBUIGVVLETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BN2O2.C2H6/c1-26(2)27(3,4)33-29(32-26)25-20-30-31(21-25)28(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24;1-2/h5-21H,1-4H3;1-2H3.
What are the key properties of ethane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazole?
ethane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazole has a molecular weight of 466.43 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazole is sourced from PubChem (CID 143451322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).