3-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene

C22H30B2N2O2 — CID 177440124

About 3-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene

3-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (PubChem CID 177440124) has the molecular formula C22H30B2N2O2 and a molecular weight of 376.12 g/mol. Its IUPAC name is 3-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene.

Molecular Properties

• Compound Name: 3-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
• PubChem CID: 177440124
• Molecular Formula: C22H30B2N2O2
• Molecular Weight: 376.12 g/mol
• Exact Mass: 376.25
• IUPAC Name: 3-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
• SMILES: C=CCC(C)(CB1Nc2cccc3cccc(c23)N1)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C22H30B2N2O2/c1-7-14-22(6,24-27-20(2,3)21(4,5)28-24)15-23-25-17-12-8-10-16-11-9-13-18(26-23)19(16)17/h7-13,25-26H,1,14-15H2,2-6H3
• InChIKey: YAVLNCJQUAMFJK-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 42.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.12
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?

The IUPAC name of 3-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (CID 177440124) is 3-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene.

What is the SMILES notation for 3-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?

The canonical SMILES for 3-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is C=CCC(C)(CB1Nc2cccc3cccc(c23)N1)B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of 3-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?

The InChIKey is YAVLNCJQUAMFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30B2N2O2/c1-7-14-22(6,24-27-20(2,3)21(4,5)28-24)15-23-25-17-12-8-10-16-11-9-13-18(26-23)19(16)17/h7-13,25-26H,1,14-15H2,2-6H3.

What are the key properties of 3-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?

3-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene has a molecular weight of 376.12 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is sourced from PubChem (CID 177440124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).