2-[5,10-ditert-butyl-8-methyl-7-(2,3,3-trimethylbutyl)-7a,8,9,10,11,11a-hexahydro-7H-benzo[a]phenalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C39H61BO2 — CID 90850233

About 2-[5,10-ditert-butyl-8-methyl-7-(2,3,3-trimethylbutyl)-7a,8,9,10,11,11a-hexahydro-7H-benzo[a]phenalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[5,10-ditert-butyl-8-methyl-7-(2,3,3-trimethylbutyl)-7a,8,9,10,11,11a-hexahydro-7H-benzo[a]phenalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 90850233) has the molecular formula C39H61BO2 and a molecular weight of 572.73 g/mol. Its IUPAC name is 2-[5,10-ditert-butyl-8-methyl-7-(2,3,3-trimethylbutyl)-7a,8,9,10,11,11a-hexahydro-7H-benzo[a]phenalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[5,10-ditert-butyl-8-methyl-7-(2,3,3-trimethylbutyl)-7a,8,9,10,11,11a-hexahydro-7H-benzo[a]phenalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 90850233
• Molecular Formula: C39H61BO2
• Molecular Weight: 572.73 g/mol
• Exact Mass: 572.48
• IUPAC Name: 2-[5,10-ditert-butyl-8-methyl-7-(2,3,3-trimethylbutyl)-7a,8,9,10,11,11a-hexahydro-7H-benzo[a]phenalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1CC(C(C)(C)C)CC2c3cc(B4OC(C)(C)C(C)(C)O4)cc4cc(C(C)(C)C)cc(c34)C(CC(C)C(C)(C)C)C12
• InChI: InChI=1S/C39H61BO2/c1-23-16-26(36(6,7)8)20-30-32-22-28(40-41-38(12,13)39(14,15)42-40)19-25-18-27(37(9,10)11)21-31(34(25)32)29(33(23)30)17-24(2)35(3,4)5/h18-19,21-24,26,29-30,33H,16-17,20H2,1-15H3
• InChIKey: QNFYBFJLUJUZEG-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.73
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5,10-ditert-butyl-8-methyl-7-(2,3,3-trimethylbutyl)-7a,8,9,10,11,11a-hexahydro-7H-benzo[a]phenalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[5,10-ditert-butyl-8-methyl-7-(2,3,3-trimethylbutyl)-7a,8,9,10,11,11a-hexahydro-7H-benzo[a]phenalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 90850233) is 2-[5,10-ditert-butyl-8-methyl-7-(2,3,3-trimethylbutyl)-7a,8,9,10,11,11a-hexahydro-7H-benzo[a]phenalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[5,10-ditert-butyl-8-methyl-7-(2,3,3-trimethylbutyl)-7a,8,9,10,11,11a-hexahydro-7H-benzo[a]phenalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[5,10-ditert-butyl-8-methyl-7-(2,3,3-trimethylbutyl)-7a,8,9,10,11,11a-hexahydro-7H-benzo[a]phenalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1CC(C(C)(C)C)CC2c3cc(B4OC(C)(C)C(C)(C)O4)cc4cc(C(C)(C)C)cc(c34)C(CC(C)C(C)(C)C)C12.

What is the InChIKey of 2-[5,10-ditert-butyl-8-methyl-7-(2,3,3-trimethylbutyl)-7a,8,9,10,11,11a-hexahydro-7H-benzo[a]phenalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is QNFYBFJLUJUZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H61BO2/c1-23-16-26(36(6,7)8)20-30-32-22-28(40-41-38(12,13)39(14,15)42-40)19-25-18-27(37(9,10)11)21-31(34(25)32)29(33(23)30)17-24(2)35(3,4)5/h18-19,21-24,26,29-30,33H,16-17,20H2,1-15H3.

What are the key properties of 2-[5,10-ditert-butyl-8-methyl-7-(2,3,3-trimethylbutyl)-7a,8,9,10,11,11a-hexahydro-7H-benzo[a]phenalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[5,10-ditert-butyl-8-methyl-7-(2,3,3-trimethylbutyl)-7a,8,9,10,11,11a-hexahydro-7H-benzo[a]phenalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 572.73 g/mol, XLogP of 10.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5,10-ditert-butyl-8-methyl-7-(2,3,3-trimethylbutyl)-7a,8,9,10,11,11a-hexahydro-7H-benzo[a]phenalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 90850233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).