6-bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde

C28H33BrF3NOSi — CID 174050557

About 6-bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde

6-bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174050557) has the molecular formula C28H33BrF3NOSi and a molecular weight of 564.56 g/mol. Its IUPAC name is 6-bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

• Compound Name: 6-bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde
• PubChem CID: 174050557
• Molecular Formula: C28H33BrF3NOSi
• Molecular Weight: 564.56 g/mol
• Exact Mass: 563.15
• IUPAC Name: 6-bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde
• SMILES: CC(C)[Si](C#CCC(c1cc(F)ccc1F)N1Cc2c(F)cc(Br)cc2C1C=O)(C(C)C)C(C)C
• InChI: InChI=1S/C28H33BrF3NOSi/c1-17(2)35(18(3)4,19(5)6)11-7-8-27(23-14-21(30)9-10-25(23)31)33-15-24-22(28(33)16-34)12-20(29)13-26(24)32/h9-10,12-14,16-19,27-28H,8,15H2,1-6H3
• InChIKey: IBHJDWJXRVCTQT-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.56
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde?

The IUPAC name of 6-bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde (CID 174050557) is 6-bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde.

What is the SMILES notation for 6-bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde?

The canonical SMILES for 6-bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde is CC(C)[Si](C#CCC(c1cc(F)ccc1F)N1Cc2c(F)cc(Br)cc2C1C=O)(C(C)C)C(C)C.

What is the InChIKey of 6-bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde?

The InChIKey is IBHJDWJXRVCTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrF3NOSi/c1-17(2)35(18(3)4,19(5)6)11-7-8-27(23-14-21(30)9-10-25(23)31)33-15-24-22(28(33)16-34)12-20(29)13-26(24)32/h9-10,12-14,16-19,27-28H,8,15H2,1-6H3.

What are the key properties of 6-bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde?

6-bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 564.56 g/mol, XLogP of 8.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174050557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).