BDP R6G maleimide

C₂₄H₂₁BF₂N₄O₃ — CID 131954316

About BDP R6G maleimide

BDP R6G maleimide (PubChem CID 131954316) has the molecular formula C₂₄H₂₁BF₂N₄O₃ and a molecular weight of 462.27 g/mol. Its IUPAC name is 3-(2,2-difluoro-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide.

Molecular Properties

• Compound Name: BDP R6G maleimide
• PubChem CID: 131954316
• Molecular Formula: C₂₄H₂₁BF₂N₄O₃
• Molecular Weight: 462.27 g/mol
• Exact Mass: 462.17
• IUPAC Name: 3-(2,2-difluoro-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide
• SMILES: O=C(CCc1ccc2n1[B-](F)(F)[N+]1=C(c3ccccc3)C=CC1=C2)NCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C24H21BF2N4O3/c26-25(27)30-18(9-11-22(32)28-14-15-29-23(33)12-13-24(29)34)6-7-19(30)16-20-8-10-21(31(20)25)17-4-2-1-3-5-17/h1-8,10,12-13,16H,9,11,14-15H2,(H,28,32)
• InChIKey: SQPWTKROCLEQAV-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 74.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.27
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of BDP R6G maleimide?

The IUPAC name of BDP R6G maleimide (CID 131954316) is 3-(2,2-difluoro-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide.

What is the SMILES notation for BDP R6G maleimide?

The canonical SMILES for BDP R6G maleimide is O=C(CCc1ccc2n1[B-](F)(F)[N+]1=C(c3ccccc3)C=CC1=C2)NCCN1C(=O)C=CC1=O.

What is the InChIKey of BDP R6G maleimide?

The InChIKey is SQPWTKROCLEQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BF2N4O3/c26-25(27)30-18(9-11-22(32)28-14-15-29-23(33)12-13-24(29)34)6-7-19(30)16-20-8-10-21(31(20)25)17-4-2-1-3-5-17/h1-8,10,12-13,16H,9,11,14-15H2,(H,28,32).

What are the key properties of BDP R6G maleimide?

BDP R6G maleimide has a molecular weight of 462.27 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for BDP R6G maleimide is sourced from PubChem (CID 131954316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 131954316 — identifiers, structure, computed properties (public domain)

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