tert-butyl-diphenyl-[[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]methoxy]silane

C32H45BN2O3Si — CID 162725493

About tert-butyl-diphenyl-[[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]methoxy]silane

tert-butyl-diphenyl-[[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]methoxy]silane (PubChem CID 162725493) has the molecular formula C32H45BN2O3Si and a molecular weight of 544.62 g/mol. Its IUPAC name is tert-butyl-diphenyl-[[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]methoxy]silane.

Molecular Properties

• Compound Name: tert-butyl-diphenyl-[[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]methoxy]silane
• PubChem CID: 162725493
• Molecular Formula: C32H45BN2O3Si
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.33
• IUPAC Name: tert-butyl-diphenyl-[[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]methoxy]silane
• SMILES: CC1(C)OB(c2cnn(C3CCC(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CC3)c2)OC1(C)C
• InChI: InChI=1S/C32H45BN2O3Si/c1-30(2,3)39(28-14-10-8-11-15-28,29-16-12-9-13-17-29)36-24-25-18-20-27(21-19-25)35-23-26(22-34-35)33-37-31(4,5)32(6,7)38-33/h8-17,22-23,25,27H,18-21,24H2,1-7H3
• InChIKey: UAVGNKOTUKMMBH-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 45.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-diphenyl-[[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]methoxy]silane?

The IUPAC name of tert-butyl-diphenyl-[[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]methoxy]silane (CID 162725493) is tert-butyl-diphenyl-[[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]methoxy]silane.

What is the SMILES notation for tert-butyl-diphenyl-[[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]methoxy]silane?

The canonical SMILES for tert-butyl-diphenyl-[[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]methoxy]silane is CC1(C)OB(c2cnn(C3CCC(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CC3)c2)OC1(C)C.

What is the InChIKey of tert-butyl-diphenyl-[[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]methoxy]silane?

The InChIKey is UAVGNKOTUKMMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45BN2O3Si/c1-30(2,3)39(28-14-10-8-11-15-28,29-16-12-9-13-17-29)36-24-25-18-20-27(21-19-25)35-23-26(22-34-35)33-37-31(4,5)32(6,7)38-33/h8-17,22-23,25,27H,18-21,24H2,1-7H3.

What are the key properties of tert-butyl-diphenyl-[[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]methoxy]silane?

tert-butyl-diphenyl-[[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]methoxy]silane has a molecular weight of 544.62 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-diphenyl-[[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]methoxy]silane is sourced from PubChem (CID 162725493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).