4,4,5,5-tetramethyl-2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-1,3,2-dioxaborolane

C34H47BO2 — CID 58184106

About 4,4,5,5-tetramethyl-2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-1,3,2-dioxaborolane (PubChem CID 58184106) has the molecular formula C34H47BO2 and a molecular weight of 498.56 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-1,3,2-dioxaborolane
• PubChem CID: 58184106
• Molecular Formula: C34H47BO2
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.37
• IUPAC Name: 4,4,5,5-tetramethyl-2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-1,3,2-dioxaborolane
• SMILES: CCC(CC)(c1ccc(C#CC2(C)CCCCC2)c(C)c1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1
• InChI: InChI=1S/C34H47BO2/c1-10-34(11-2,28-16-15-27(25(3)23-28)19-22-33(9)20-13-12-14-21-33)29-17-18-30(26(4)24-29)35-36-31(5,6)32(7,8)37-35/h15-18,23-24H,10-14,20-21H2,1-9H3
• InChIKey: BVCZXUATQROZQY-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-1,3,2-dioxaborolane (CID 58184106) is 4,4,5,5-tetramethyl-2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-1,3,2-dioxaborolane is CCC(CC)(c1ccc(C#CC2(C)CCCCC2)c(C)c1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1.

What is the InChIKey of 4,4,5,5-tetramethyl-2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-1,3,2-dioxaborolane?

The InChIKey is BVCZXUATQROZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47BO2/c1-10-34(11-2,28-16-15-27(25(3)23-28)19-22-33(9)20-13-12-14-21-33)29-17-18-30(26(4)24-29)35-36-31(5,6)32(7,8)37-35/h15-18,23-24H,10-14,20-21H2,1-9H3.

What are the key properties of 4,4,5,5-tetramethyl-2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-1,3,2-dioxaborolane has a molecular weight of 498.56 g/mol, XLogP of 8.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 58184106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).