3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]

C27H32BNO2 — CID 174030858

About 3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]

3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine] (PubChem CID 174030858) has the molecular formula C27H32BNO2 and a molecular weight of 413.37 g/mol. Its IUPAC name is 3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine].

Molecular Properties

• Compound Name: 3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]
• PubChem CID: 174030858
• Molecular Formula: C27H32BNO2
• Molecular Weight: 413.37 g/mol
• Exact Mass: 413.25
• IUPAC Name: 3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]
• SMILES: CC1(C)OB(c2cnc3c(c2)-c2ccccc2C32C3CC4CC(C3)CC2C4)OC1(C)C
• InChI: InChI=1S/C27H32BNO2/c1-25(2)26(3,4)31-28(30-25)20-14-22-21-7-5-6-8-23(21)27(24(22)29-15-20)18-10-16-9-17(12-18)13-19(27)11-16/h5-8,14-19H,9-13H2,1-4H3
• InChIKey: URFUOBYFJADHDY-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.37
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]?

The IUPAC name of 3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine] (CID 174030858) is 3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine].

What is the SMILES notation for 3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]?

The canonical SMILES for 3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine] is CC1(C)OB(c2cnc3c(c2)-c2ccccc2C32C3CC4CC(C3)CC2C4)OC1(C)C.

What is the InChIKey of 3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]?

The InChIKey is URFUOBYFJADHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BNO2/c1-25(2)26(3,4)31-28(30-25)20-14-22-21-7-5-6-8-23(21)27(24(22)29-15-20)18-10-16-9-17(12-18)13-19(27)11-16/h5-8,14-19H,9-13H2,1-4H3.

What are the key properties of 3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]?

3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine] has a molecular weight of 413.37 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine] is sourced from PubChem (CID 174030858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).