5-[[3,5,7,9,11,13,15-heptakis[[dimethyl(1,1,2,2,3,3,4,4,5-nonafluorohexyl)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

C66H79F63O23Si16 — CID 90994349

About 5-[[3,5,7,9,11,13,15-heptakis[[dimethyl(1,1,2,2,3,3,4,4,5-nonafluorohexyl)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(1,1,2,2,3,3,4,4,5-nonafluorohexyl)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 90994349) has the molecular formula C66H79F63O23Si16 and a molecular weight of 2886.58 g/mol. Its IUPAC name is 5-[[3,5,7,9,11,13,15-heptakis[[dimethyl(1,1,2,2,3,3,4,4,5-nonafluorohexyl)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(1,1,2,2,3,3,4,4,5-nonafluorohexyl)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: 90994349
• Molecular Formula: C66H79F63O23Si16
• Molecular Weight: 2886.58 g/mol
• Exact Mass: 2884.03
• IUPAC Name: 5-[[3,5,7,9,11,13,15-heptakis[[dimethyl(1,1,2,2,3,3,4,4,5-nonafluorohexyl)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: CC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[Si](C)(C)O[Si]12O[Si]3(O[Si](C)(C)c4ccc5c(c4)C(=O)OC5=O)O[Si]4(O[Si](C)(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)F)O[Si](O[Si](C)(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)F)(O1)O[Si]1(O[Si](C)(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)F)O[Si](O[Si](C)(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)F)(O2)O[Si](O[Si](C)(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)F)(O3)O[Si](O[Si](C)(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)F)(O4)O1
• InChI: InChI=1S/C66H79F63O23Si16/c1-27(67)39(74,75)46(88,89)53(102,103)60(116,117)154(10,11)134-162-141-161(133-153(8,9)34-24-25-35-36(26-34)38(131)132-37(35)130)142-163(135-155(12,13)61(118,119)54(104,105)47(90,91)40(76,77)28(2)68)146-165(144-162,137-157(16,17)63(122,123)56(108,109)49(94,95)42(80,81)30(4)70)150-168(140-160(22,23)66(128,129)59(114,115)52(100,101)45(86,87)33(7)73)151-166(145-162,138-158(18,19)64(124,125)57(110,111)50(96,97)43(82,83)31(5)71)147-164(143-161,136-156(14,15)62(120,121)55(106,107)48(92,93)41(78,79)29(3)69)149-167(148-163,152-168)139-159(20,21)65(126,127)58(112,113)51(98,99)44(84,85)32(6)72/h24-33H,1-23H3
• InChIKey: BUZMVTJNPMZMJA-UHFFFAOYSA-N
• XLogP: 25.80
• TPSA: 227.97 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 52
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2886.58
LogP ≤ 5	25.80
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5,7,9,11,13,15-heptakis[[dimethyl(1,1,2,2,3,3,4,4,5-nonafluorohexyl)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(1,1,2,2,3,3,4,4,5-nonafluorohexyl)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 90994349) is 5-[[3,5,7,9,11,13,15-heptakis[[dimethyl(1,1,2,2,3,3,4,4,5-nonafluorohexyl)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(1,1,2,2,3,3,4,4,5-nonafluorohexyl)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(1,1,2,2,3,3,4,4,5-nonafluorohexyl)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 CC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[Si](C)(C)O[Si]12O[Si]3(O[Si](C)(C)c4ccc5c(c4)C(=O)OC5=O)O[Si]4(O[Si](C)(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)F)O[Si](O[Si](C)(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)F)(O1)O[Si]1(O[Si](C)(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)F)O[Si](O[Si](C)(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)F)(O2)O[Si](O[Si](C)(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)F)(O3)O[Si](O[Si](C)(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)F)(O4)O1.

What is the InChIKey of 5-[[3,5,7,9,11,13,15-heptakis[[dimethyl(1,1,2,2,3,3,4,4,5-nonafluorohexyl)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 BUZMVTJNPMZMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H79F63O23Si16/c1-27(67)39(74,75)46(88,89)53(102,103)60(116,117)154(10,11)134-162-141-161(133-153(8,9)34-24-25-35-36(26-34)38(131)132-37(35)130)142-163(135-155(12,13)61(118,119)54(104,105)47(90,91)40(76,77)28(2)68)146-165(144-162,137-157(16,17)63(122,123)56(108,109)49(94,95)42(80,81)30(4)70)150-168(140-160(22,23)66(128,129)59(114,115)52(100,101)45(86,87)33(7)73)151-166(145-162,138-158(18,19)64(124,125)57(110,111)50(96,97)43(82,83)31(5)71)147-164(143-161,136-156(14,15)62(120,121)55(106,107)48(92,93)41(78,79)29(3)69)149-167(148-163,152-168)139-159(20,21)65(126,127)58(112,113)51(98,99)44(84,85)32(6)72/h24-33H,1-23H3.

What are the key properties of 5-[[3,5,7,9,11,13,15-heptakis[[dimethyl(1,1,2,2,3,3,4,4,5-nonafluorohexyl)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(1,1,2,2,3,3,4,4,5-nonafluorohexyl)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 2886.58 g/mol, XLogP of 25.80, 52 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(1,1,2,2,3,3,4,4,5-nonafluorohexyl)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 90994349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).