4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-tritylpyrazole

C34H33BN2O2 — CID 167445704

IUPAC4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-tritylpyrazole
SMILESCC1(C)OB(c2cccc(-c3cnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3)c2)OC1(C)C
InChIInChI=1S/C34H33BN2O2/c1-32(2)33(3,4)39-35(38-32)31-22-14-15-26(23-31)27-24-36-37(25-27)34(28-16-8-5-9-17-28,29-18-10-6-11-19-29)30-20-12-7-13-21-30/h5-25H,1-4H3
InChIKeyGDMKSONLRSYRIK-UHFFFAOYSA-N
MW512.46 g/mol
LogP6.69
Rot. Bonds6

About 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-tritylpyrazole

4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-tritylpyrazole (PubChem CID 167445704) has the molecular formula C34H33BN2O2 and a molecular weight of 512.46 g/mol. Its IUPAC name is 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-tritylpyrazole.

Molecular Properties

Compound Name4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-tritylpyrazole
PubChem CID167445704
Molecular FormulaC34H33BN2O2
Molecular Weight512.46 g/mol
Exact Mass512.26
IUPAC Name4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-tritylpyrazole
SMILESCC1(C)OB(c2cccc(-c3cnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3)c2)OC1(C)C
InChIInChI=1S/C34H33BN2O2/c1-32(2)33(3,4)39-35(38-32)31-22-14-15-26(23-31)27-24-36-37(25-27)34(28-16-8-5-9-17-28,29-18-10-6-11-19-29)30-20-12-7-13-21-30/h5-25H,1-4H3
InChIKeyGDMKSONLRSYRIK-UHFFFAOYSA-N
XLogP6.69
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.46
LogP ≤ 56.69
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-tritylpyrazole?
The IUPAC name of 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-tritylpyrazole (CID 167445704) is 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-tritylpyrazole.
What is the SMILES notation for 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-tritylpyrazole?
The canonical SMILES for 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-tritylpyrazole is CC1(C)OB(c2cccc(-c3cnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3)c2)OC1(C)C.
What is the InChIKey of 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-tritylpyrazole?
The InChIKey is GDMKSONLRSYRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33BN2O2/c1-32(2)33(3,4)39-35(38-32)31-22-14-15-26(23-31)27-24-36-37(25-27)34(28-16-8-5-9-17-28,29-18-10-6-11-19-29)30-20-12-7-13-21-30/h5-25H,1-4H3.
What are the key properties of 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-tritylpyrazole?
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-tritylpyrazole has a molecular weight of 512.46 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-tritylpyrazole is sourced from PubChem (CID 167445704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).