[12-[[3-[difluoro-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-(3-triethoxysilylpropylcarbamoyloxy)dodecoxy]methyl]-1,1,5,5,7,7,11,11-octafluoro-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-difluoromethoxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecyl] N-(3-triethoxysilylpropyl)carbamate

C53H54F52N2O16Si2 — CID 59628142

About [12-[[3-[difluoro-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-(3-triethoxysilylpropylcarbamoyloxy)dodecoxy]methyl]-1,1,5,5,7,7,11,11-octafluoro-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-difluoromethoxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecyl] N-(3-triethoxysilylpropyl)carbamate

[12-[[3-[difluoro-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-(3-triethoxysilylpropylcarbamoyloxy)dodecoxy]methyl]-1,1,5,5,7,7,11,11-octafluoro-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-difluoromethoxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecyl] N-(3-triethoxysilylpropyl)carbamate (PubChem CID 59628142) has the molecular formula C53H54F52N2O16Si2 and a molecular weight of 2019.08 g/mol. Its IUPAC name is [12-[[3-[difluoro-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-(3-triethoxysilylpropylcarbamoyloxy)dodecoxy]methyl]-1,1,5,5,7,7,11,11-octafluoro-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-difluoromethoxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecyl] N-(3-triethoxysilylpropyl)carbamate.

Molecular Properties

• Compound Name: [12-[[3-[difluoro-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-(3-triethoxysilylpropylcarbamoyloxy)dodecoxy]methyl]-1,1,5,5,7,7,11,11-octafluoro-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-difluoromethoxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecyl] N-(3-triethoxysilylpropyl)carbamate
• PubChem CID: 59628142
• Molecular Formula: C53H54F52N2O16Si2
• Molecular Weight: 2019.08 g/mol
• Exact Mass: 2018.22
• IUPAC Name: [12-[[3-[difluoro-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-(3-triethoxysilylpropylcarbamoyloxy)dodecoxy]methyl]-1,1,5,5,7,7,11,11-octafluoro-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-difluoromethoxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecyl] N-(3-triethoxysilylpropyl)carbamate
• SMILES: CCO[Si](CCCNC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(F)(F)C1OC(F)(F)C2(C(F)(F)O1)C(F)(F)OC(C(F)(F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)NCCC[Si](OCC)(OCC)OCC)OC2(F)F)(OCC)OCC
• InChI: InChI=1S/C53H54F52N2O16Si2/c1-7-114-124(115-8-2,116-9-3)17-13-15-106-25(108)110-19-27(54,55)34(66,67)38(74,75)42(82,83)46(90,91)48(94,95)44(86,87)40(78,79)36(70,71)29(58,59)21-112-31(62,63)23-120-50(98,99)33(51(100,101)121-23)52(102,103)122-24(123-53(33,104)105)32(64,65)113-22-30(60,61)37(72,73)41(80,81)45(88,89)49(96,97)47(92,93)43(84,85)39(76,77)35(68,69)28(56,57)20-111-26(109)107-16-14-18-125(117-10-4,118-11-5)119-12-6/h23-24H,7-22H2,1-6H3,(H,106,108)(H,107,109)
• InChIKey: KNKBUMDQMMSOJC-UHFFFAOYSA-N
• XLogP: 19.34
• TPSA: 187.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 50
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2019.08
LogP ≤ 5	19.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [12-[[3-[difluoro-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-(3-triethoxysilylpropylcarbamoyloxy)dodecoxy]methyl]-1,1,5,5,7,7,11,11-octafluoro-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-difluoromethoxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecyl] N-(3-triethoxysilylpropyl)carbamate?

The IUPAC name of [12-[[3-[difluoro-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-(3-triethoxysilylpropylcarbamoyloxy)dodecoxy]methyl]-1,1,5,5,7,7,11,11-octafluoro-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-difluoromethoxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecyl] N-(3-triethoxysilylpropyl)carbamate (CID 59628142) is [12-[[3-[difluoro-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-(3-triethoxysilylpropylcarbamoyloxy)dodecoxy]methyl]-1,1,5,5,7,7,11,11-octafluoro-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-difluoromethoxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecyl] N-(3-triethoxysilylpropyl)carbamate.

What is the SMILES notation for [12-[[3-[difluoro-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-(3-triethoxysilylpropylcarbamoyloxy)dodecoxy]methyl]-1,1,5,5,7,7,11,11-octafluoro-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-difluoromethoxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecyl] N-(3-triethoxysilylpropyl)carbamate?

The canonical SMILES for [12-[[3-[difluoro-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-(3-triethoxysilylpropylcarbamoyloxy)dodecoxy]methyl]-1,1,5,5,7,7,11,11-octafluoro-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-difluoromethoxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecyl] N-(3-triethoxysilylpropyl)carbamate is CCO[Si](CCCNC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(F)(F)C1OC(F)(F)C2(C(F)(F)O1)C(F)(F)OC(C(F)(F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)NCCC[Si](OCC)(OCC)OCC)OC2(F)F)(OCC)OCC.

What is the InChIKey of [12-[[3-[difluoro-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-(3-triethoxysilylpropylcarbamoyloxy)dodecoxy]methyl]-1,1,5,5,7,7,11,11-octafluoro-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-difluoromethoxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecyl] N-(3-triethoxysilylpropyl)carbamate?

The InChIKey is KNKBUMDQMMSOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H54F52N2O16Si2/c1-7-114-124(115-8-2,116-9-3)17-13-15-106-25(108)110-19-27(54,55)34(66,67)38(74,75)42(82,83)46(90,91)48(94,95)44(86,87)40(78,79)36(70,71)29(58,59)21-112-31(62,63)23-120-50(98,99)33(51(100,101)121-23)52(102,103)122-24(123-53(33,104)105)32(64,65)113-22-30(60,61)37(72,73)41(80,81)45(88,89)49(96,97)47(92,93)43(84,85)39(76,77)35(68,69)28(56,57)20-111-26(109)107-16-14-18-125(117-10-4,118-11-5)119-12-6/h23-24H,7-22H2,1-6H3,(H,106,108)(H,107,109).

What are the key properties of [12-[[3-[difluoro-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-(3-triethoxysilylpropylcarbamoyloxy)dodecoxy]methyl]-1,1,5,5,7,7,11,11-octafluoro-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-difluoromethoxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecyl] N-(3-triethoxysilylpropyl)carbamate?

[12-[[3-[difluoro-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-(3-triethoxysilylpropylcarbamoyloxy)dodecoxy]methyl]-1,1,5,5,7,7,11,11-octafluoro-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-difluoromethoxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecyl] N-(3-triethoxysilylpropyl)carbamate has a molecular weight of 2019.08 g/mol, XLogP of 19.34, 50 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [12-[[3-[difluoro-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-(3-triethoxysilylpropylcarbamoyloxy)dodecoxy]methyl]-1,1,5,5,7,7,11,11-octafluoro-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-difluoromethoxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecyl] N-(3-triethoxysilylpropyl)carbamate is sourced from PubChem (CID 59628142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).