2-(3,4,8,8a,8b,12a-hexahydrotriphenylen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C24H29BO2 — CID 123233724

About 2-(3,4,8,8a,8b,12a-hexahydrotriphenylen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3,4,8,8a,8b,12a-hexahydrotriphenylen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 123233724) has the molecular formula C24H29BO2 and a molecular weight of 360.31 g/mol. Its IUPAC name is 2-(3,4,8,8a,8b,12a-hexahydrotriphenylen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-(3,4,8,8a,8b,12a-hexahydrotriphenylen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 123233724
• Molecular Formula: C24H29BO2
• Molecular Weight: 360.31 g/mol
• Exact Mass: 360.23
• IUPAC Name: 2-(3,4,8,8a,8b,12a-hexahydrotriphenylen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(C2=CC3=C(CC2)C2=CC=CCC2C2C=CC=CC32)OC1(C)C
• InChI: InChI=1S/C24H29BO2/c1-23(2)24(3,4)27-25(26-23)16-13-14-21-19-11-6-5-9-17(19)18-10-7-8-12-20(18)22(21)15-16/h5-8,10-12,15,17-18,20H,9,13-14H2,1-4H3
• InChIKey: UKNAOTKIUDDURW-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.31
LogP ≤ 5	5.51
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-(3,4,8,8a,8b,12a-hexahydrotriphenylen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-(3,4,8,8a,8b,12a-hexahydrotriphenylen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 123233724) is 2-(3,4,8,8a,8b,12a-hexahydrotriphenylen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-(3,4,8,8a,8b,12a-hexahydrotriphenylen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-(3,4,8,8a,8b,12a-hexahydrotriphenylen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C2=CC3=C(CC2)C2=CC=CCC2C2C=CC=CC32)OC1(C)C.

What is the InChIKey of 2-(3,4,8,8a,8b,12a-hexahydrotriphenylen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is UKNAOTKIUDDURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BO2/c1-23(2)24(3,4)27-25(26-23)16-13-14-21-19-11-6-5-9-17(19)18-10-7-8-12-20(18)22(21)15-16/h5-8,10-12,15,17-18,20H,9,13-14H2,1-4H3.

What are the key properties of 2-(3,4,8,8a,8b,12a-hexahydrotriphenylen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-(3,4,8,8a,8b,12a-hexahydrotriphenylen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 360.31 g/mol, XLogP of 5.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4,8,8a,8b,12a-hexahydrotriphenylen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 123233724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).