9-[3-[3-[3-[5-[3,5-bis[3-[9-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]nonylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1,1,2,2,3,3,4,4-octafluoropentoxy]-2,2,3,3-tetrafluoropropyl]-5-[3-[9-[3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoyl]oxynonylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]nonyl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate

C108H158F12N8O31S4 — CID 165007806

About 9-[3-[3-[3-[5-[3,5-bis[3-[9-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]nonylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1,1,2,2,3,3,4,4-octafluoropentoxy]-2,2,3,3-tetrafluoropropyl]-5-[3-[9-[3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoyl]oxynonylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]nonyl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate

9-[3-[3-[3-[5-[3,5-bis[3-[9-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]nonylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1,1,2,2,3,3,4,4-octafluoropentoxy]-2,2,3,3-tetrafluoropropyl]-5-[3-[9-[3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoyl]oxynonylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]nonyl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate (PubChem CID 165007806) has the molecular formula C108H158F12N8O31S4 and a molecular weight of 2420.72 g/mol. Its IUPAC name is 9-[3-[3-[3-[5-[3,5-bis[3-[9-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]nonylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1,1,2,2,3,3,4,4-octafluoropentoxy]-2,2,3,3-tetrafluoropropyl]-5-[3-[9-[3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoyl]oxynonylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]nonyl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate.

Molecular Properties

• Compound Name: 9-[3-[3-[3-[5-[3,5-bis[3-[9-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]nonylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1,1,2,2,3,3,4,4-octafluoropentoxy]-2,2,3,3-tetrafluoropropyl]-5-[3-[9-[3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoyl]oxynonylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]nonyl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate
• PubChem CID: 165007806
• Molecular Formula: C108H158F12N8O31S4
• Molecular Weight: 2420.72 g/mol
• Exact Mass: 2418.97
• IUPAC Name: 9-[3-[3-[3-[5-[3,5-bis[3-[9-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]nonylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1,1,2,2,3,3,4,4-octafluoropentoxy]-2,2,3,3-tetrafluoropropyl]-5-[3-[9-[3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoyl]oxynonylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]nonyl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate
• SMILES: C=CC(=O)OCC(C)(COC(=O)C=C)CC(=O)OCCCCCCCCCSCCCn1c(=O)n(CCCSCCCCCCCCCOC(=O)CC(C)(COC(=O)C=C)COC(=O)C=C)c(=O)n(CC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cn2c(=O)n(CCCSCCCCCCCCCOC(=O)NC(C)(COC(=O)C=C)COC(=O)C=C)c(=O)n(CCCSCCCCCCCCCOC(=O)NC(C)(COC(=O)C=C)COC(=O)C=C)c2=O)c1=O
• InChI: InChI=1S/C108H158F12N8O31S4/c1-13-81(129)151-73-99(9,74-152-82(130)14-2)69-89(137)147-57-41-33-25-21-29-37-45-61-162-67-51-55-125-94(142)126(56-52-68-163-62-46-38-30-22-26-34-42-58-148-90(138)70-100(10,75-153-83(131)15-3)76-154-84(132)16-4)98(146)128(97(125)145)72-104(111,112)107(117,118)159-108(119,120)106(115,116)105(113,114)103(109,110)71-127-95(143)123(53-49-65-160-63-47-39-31-23-27-35-43-59-149-91(139)121-101(11,77-155-85(133)17-5)78-156-86(134)18-6)93(141)124(96(127)144)54-50-66-161-64-48-40-32-24-28-36-44-60-150-92(140)122-102(12,79-157-87(135)19-7)80-158-88(136)20-8/h13-20H,1-8,21-80H2,9-12H3,(H,121,139)(H,122,140)
• InChIKey: ZXAROEAGOMLLEC-UHFFFAOYSA-N
• XLogP: 17.20
• TPSA: 480.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 41
• Rotatable Bonds: 96
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2420.72
LogP ≤ 5	17.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[3-[3-[3-[5-[3,5-bis[3-[9-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]nonylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1,1,2,2,3,3,4,4-octafluoropentoxy]-2,2,3,3-tetrafluoropropyl]-5-[3-[9-[3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoyl]oxynonylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]nonyl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate?

The IUPAC name of 9-[3-[3-[3-[5-[3,5-bis[3-[9-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]nonylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1,1,2,2,3,3,4,4-octafluoropentoxy]-2,2,3,3-tetrafluoropropyl]-5-[3-[9-[3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoyl]oxynonylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]nonyl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate (CID 165007806) is 9-[3-[3-[3-[5-[3,5-bis[3-[9-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]nonylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1,1,2,2,3,3,4,4-octafluoropentoxy]-2,2,3,3-tetrafluoropropyl]-5-[3-[9-[3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoyl]oxynonylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]nonyl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate.

What is the SMILES notation for 9-[3-[3-[3-[5-[3,5-bis[3-[9-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]nonylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1,1,2,2,3,3,4,4-octafluoropentoxy]-2,2,3,3-tetrafluoropropyl]-5-[3-[9-[3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoyl]oxynonylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]nonyl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate?

The canonical SMILES for 9-[3-[3-[3-[5-[3,5-bis[3-[9-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]nonylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1,1,2,2,3,3,4,4-octafluoropentoxy]-2,2,3,3-tetrafluoropropyl]-5-[3-[9-[3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoyl]oxynonylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]nonyl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate is C=CC(=O)OCC(C)(COC(=O)C=C)CC(=O)OCCCCCCCCCSCCCn1c(=O)n(CCCSCCCCCCCCCOC(=O)CC(C)(COC(=O)C=C)COC(=O)C=C)c(=O)n(CC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cn2c(=O)n(CCCSCCCCCCCCCOC(=O)NC(C)(COC(=O)C=C)COC(=O)C=C)c(=O)n(CCCSCCCCCCCCCOC(=O)NC(C)(COC(=O)C=C)COC(=O)C=C)c2=O)c1=O.

What is the InChIKey of 9-[3-[3-[3-[5-[3,5-bis[3-[9-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]nonylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1,1,2,2,3,3,4,4-octafluoropentoxy]-2,2,3,3-tetrafluoropropyl]-5-[3-[9-[3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoyl]oxynonylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]nonyl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate?

The InChIKey is ZXAROEAGOMLLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H158F12N8O31S4/c1-13-81(129)151-73-99(9,74-152-82(130)14-2)69-89(137)147-57-41-33-25-21-29-37-45-61-162-67-51-55-125-94(142)126(56-52-68-163-62-46-38-30-22-26-34-42-58-148-90(138)70-100(10,75-153-83(131)15-3)76-154-84(132)16-4)98(146)128(97(125)145)72-104(111,112)107(117,118)159-108(119,120)106(115,116)105(113,114)103(109,110)71-127-95(143)123(53-49-65-160-63-47-39-31-23-27-35-43-59-149-91(139)121-101(11,77-155-85(133)17-5)78-156-86(134)18-6)93(141)124(96(127)144)54-50-66-161-64-48-40-32-24-28-36-44-60-150-92(140)122-102(12,79-157-87(135)19-7)80-158-88(136)20-8/h13-20H,1-8,21-80H2,9-12H3,(H,121,139)(H,122,140).

What are the key properties of 9-[3-[3-[3-[5-[3,5-bis[3-[9-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]nonylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1,1,2,2,3,3,4,4-octafluoropentoxy]-2,2,3,3-tetrafluoropropyl]-5-[3-[9-[3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoyl]oxynonylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]nonyl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate?

9-[3-[3-[3-[5-[3,5-bis[3-[9-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]nonylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1,1,2,2,3,3,4,4-octafluoropentoxy]-2,2,3,3-tetrafluoropropyl]-5-[3-[9-[3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoyl]oxynonylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]nonyl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate has a molecular weight of 2420.72 g/mol, XLogP of 17.20, 96 rotatable bonds, 2 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[3-[3-[5-[3,5-bis[3-[9-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]nonylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1,1,2,2,3,3,4,4-octafluoropentoxy]-2,2,3,3-tetrafluoropropyl]-5-[3-[9-[3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoyl]oxynonylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]nonyl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate is sourced from PubChem (CID 165007806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).