6-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-pentadecan-8-ylbenzo[de]isoquinoline-1,3-dione

C32H44BNO4 — CID 70641744

About 6-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-pentadecan-8-ylbenzo[de]isoquinoline-1,3-dione

6-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-pentadecan-8-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 70641744) has the molecular formula C32H44BNO4 and a molecular weight of 517.52 g/mol. Its IUPAC name is 6-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-pentadecan-8-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 6-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-pentadecan-8-ylbenzo[de]isoquinoline-1,3-dione
• PubChem CID: 70641744
• Molecular Formula: C32H44BNO4
• Molecular Weight: 517.52 g/mol
• Exact Mass: 517.34
• IUPAC Name: 6-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-pentadecan-8-ylbenzo[de]isoquinoline-1,3-dione
• SMILES: C=C1OB(c2ccc3c4c(cccc24)C(=O)N(C(CCCCCCC)CCCCCCC)C3=O)OC1(C)C
• InChI: InChI=1S/C32H44BNO4/c1-6-8-10-12-14-17-24(18-15-13-11-9-7-2)34-30(35)26-20-16-19-25-28(22-21-27(29(25)26)31(34)36)33-37-23(3)32(4,5)38-33/h16,19-22,24H,3,6-15,17-18H2,1-2,4-5H3
• InChIKey: YRKVCLZHSJQAHD-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.52
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-pentadecan-8-ylbenzo[de]isoquinoline-1,3-dione?

The IUPAC name of 6-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-pentadecan-8-ylbenzo[de]isoquinoline-1,3-dione (CID 70641744) is 6-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-pentadecan-8-ylbenzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 6-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-pentadecan-8-ylbenzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 6-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-pentadecan-8-ylbenzo[de]isoquinoline-1,3-dione is C=C1OB(c2ccc3c4c(cccc24)C(=O)N(C(CCCCCCC)CCCCCCC)C3=O)OC1(C)C.

What is the InChIKey of 6-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-pentadecan-8-ylbenzo[de]isoquinoline-1,3-dione?

The InChIKey is YRKVCLZHSJQAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44BNO4/c1-6-8-10-12-14-17-24(18-15-13-11-9-7-2)34-30(35)26-20-16-19-25-28(22-21-27(29(25)26)31(34)36)33-37-23(3)32(4,5)38-33/h16,19-22,24H,3,6-15,17-18H2,1-2,4-5H3.

What are the key properties of 6-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-pentadecan-8-ylbenzo[de]isoquinoline-1,3-dione?

6-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-pentadecan-8-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 517.52 g/mol, XLogP of 7.56, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-pentadecan-8-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 70641744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).