5-[[3,5,7,9,11,13,15-heptakis[[dimethyl(3,3,3-trifluoropropyl)silyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]-2-benzofuran-1,3-dione

C45H79F21O23Si16 — CID 91447363

About 5-[[3,5,7,9,11,13,15-heptakis[[dimethyl(3,3,3-trifluoropropyl)silyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]-2-benzofuran-1,3-dione

5-[[3,5,7,9,11,13,15-heptakis[[dimethyl(3,3,3-trifluoropropyl)silyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]-2-benzofuran-1,3-dione (PubChem CID 91447363) has the molecular formula C45H79F21O23Si16 and a molecular weight of 1836.44 g/mol. Its IUPAC name is 5-[[3,5,7,9,11,13,15-heptakis[[dimethyl(3,3,3-trifluoropropyl)silyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]-2-benzofuran-1,3-dione.

Molecular Properties

• Compound Name: 5-[[3,5,7,9,11,13,15-heptakis[[dimethyl(3,3,3-trifluoropropyl)silyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]-2-benzofuran-1,3-dione
• PubChem CID: 91447363
• Molecular Formula: C45H79F21O23Si16
• Molecular Weight: 1836.44 g/mol
• Exact Mass: 1834.10
• IUPAC Name: 5-[[3,5,7,9,11,13,15-heptakis[[dimethyl(3,3,3-trifluoropropyl)silyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]-2-benzofuran-1,3-dione
• SMILES: C[Si](C)(CCC(F)(F)F)O[Si]12O[Si]3(O[Si](C)(C)CCC(F)(F)F)O[Si]4(O[Si](C)(C)CCC(F)(F)F)O[Si](O[Si](C)(C)CCC(F)(F)F)(O1)O[Si]1(O[Si](C)(C)CCC(F)(F)F)O[Si](O[Si](C)(C)CCC(F)(F)F)(O2)O[Si](O[Si](C)(C)CCC(F)(F)F)(O3)O[Si](O[Si](C)(C)c2ccc3c(c2)C(=O)OC3=O)(O4)O1
• InChI: InChI=1S/C45H79F21O23Si16/c1-90(2,26-19-39(46,47)48)70-98-78-99(71-91(3,4)27-20-40(49,50)51)81-102(74-94(9,10)30-23-43(58,59)60)83-100(79-98,72-92(5,6)28-21-41(52,53)54)85-104(76-96(13,14)32-25-45(64,65)66)86-101(80-98,73-93(7,8)29-22-42(55,56)57)84-103(82-99,75-95(11,12)31-24-44(61,62)63)88-105(87-102,89-104)77-97(15,16)34-17-18-35-36(33-34)38(68)69-37(35)67/h17-18,33H,19-32H2,1-16H3
• InChIKey: MTUQSMRZBAUGDD-UHFFFAOYSA-N
• XLogP: 15.40
• TPSA: 227.97 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 31
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1836.44
LogP ≤ 5	15.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5,7,9,11,13,15-heptakis[[dimethyl(3,3,3-trifluoropropyl)silyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]-2-benzofuran-1,3-dione?

The IUPAC name of 5-[[3,5,7,9,11,13,15-heptakis[[dimethyl(3,3,3-trifluoropropyl)silyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]-2-benzofuran-1,3-dione (CID 91447363) is 5-[[3,5,7,9,11,13,15-heptakis[[dimethyl(3,3,3-trifluoropropyl)silyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]-2-benzofuran-1,3-dione.

What is the SMILES notation for 5-[[3,5,7,9,11,13,15-heptakis[[dimethyl(3,3,3-trifluoropropyl)silyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]-2-benzofuran-1,3-dione?

The canonical SMILES for 5-[[3,5,7,9,11,13,15-heptakis[[dimethyl(3,3,3-trifluoropropyl)silyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]-2-benzofuran-1,3-dione is C[Si](C)(CCC(F)(F)F)O[Si]12O[Si]3(O[Si](C)(C)CCC(F)(F)F)O[Si]4(O[Si](C)(C)CCC(F)(F)F)O[Si](O[Si](C)(C)CCC(F)(F)F)(O1)O[Si]1(O[Si](C)(C)CCC(F)(F)F)O[Si](O[Si](C)(C)CCC(F)(F)F)(O2)O[Si](O[Si](C)(C)CCC(F)(F)F)(O3)O[Si](O[Si](C)(C)c2ccc3c(c2)C(=O)OC3=O)(O4)O1.

What is the InChIKey of 5-[[3,5,7,9,11,13,15-heptakis[[dimethyl(3,3,3-trifluoropropyl)silyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]-2-benzofuran-1,3-dione?

The InChIKey is MTUQSMRZBAUGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H79F21O23Si16/c1-90(2,26-19-39(46,47)48)70-98-78-99(71-91(3,4)27-20-40(49,50)51)81-102(74-94(9,10)30-23-43(58,59)60)83-100(79-98,72-92(5,6)28-21-41(52,53)54)85-104(76-96(13,14)32-25-45(64,65)66)86-101(80-98,73-93(7,8)29-22-42(55,56)57)84-103(82-99,75-95(11,12)31-24-44(61,62)63)88-105(87-102,89-104)77-97(15,16)34-17-18-35-36(33-34)38(68)69-37(35)67/h17-18,33H,19-32H2,1-16H3.

What are the key properties of 5-[[3,5,7,9,11,13,15-heptakis[[dimethyl(3,3,3-trifluoropropyl)silyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]-2-benzofuran-1,3-dione?

5-[[3,5,7,9,11,13,15-heptakis[[dimethyl(3,3,3-trifluoropropyl)silyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]-2-benzofuran-1,3-dione has a molecular weight of 1836.44 g/mol, XLogP of 15.40, 31 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3,5,7,9,11,13,15-heptakis[[dimethyl(3,3,3-trifluoropropyl)silyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 91447363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).