1,3,5-triphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C27H27BN2O2 — CID 101449994

IUPAC1,3,5-triphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2c(-c3ccccc3)nn(-c3ccccc3)c2-c2ccccc2)OC1(C)C
InChIInChI=1S/C27H27BN2O2/c1-26(2)27(3,4)32-28(31-26)23-24(20-14-8-5-9-15-20)29-30(22-18-12-7-13-19-22)25(23)21-16-10-6-11-17-21/h5-19H,1-4H3
InChIKeyRJKKDJWHOJBGDJ-UHFFFAOYSA-N
MW422.34 g/mol
LogP5.51
Rot. Bonds4

About 1,3,5-triphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1,3,5-triphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 101449994) has the molecular formula C27H27BN2O2 and a molecular weight of 422.34 g/mol. Its IUPAC name is 1,3,5-triphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1,3,5-triphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID101449994
Molecular FormulaC27H27BN2O2
Molecular Weight422.34 g/mol
Exact Mass422.22
IUPAC Name1,3,5-triphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2c(-c3ccccc3)nn(-c3ccccc3)c2-c2ccccc2)OC1(C)C
InChIInChI=1S/C27H27BN2O2/c1-26(2)27(3,4)32-28(31-26)23-24(20-14-8-5-9-15-20)29-30(22-18-12-7-13-19-22)25(23)21-16-10-6-11-17-21/h5-19H,1-4H3
InChIKeyRJKKDJWHOJBGDJ-UHFFFAOYSA-N
XLogP5.51
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.34
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,3,5-triphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1,3,5-triphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 101449994) is 1,3,5-triphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1,3,5-triphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1,3,5-triphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC1(C)OB(c2c(-c3ccccc3)nn(-c3ccccc3)c2-c2ccccc2)OC1(C)C.
What is the InChIKey of 1,3,5-triphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is RJKKDJWHOJBGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BN2O2/c1-26(2)27(3,4)32-28(31-26)23-24(20-14-8-5-9-15-20)29-30(22-18-12-7-13-19-22)25(23)21-16-10-6-11-17-21/h5-19H,1-4H3.
What are the key properties of 1,3,5-triphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1,3,5-triphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 422.34 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-triphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 101449994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).