bis(bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[2-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]benzene-1,3-dicarboxylate);bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1-trifluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate;methane;octahydrate

C169H273F9N12O32 — CID 159599531

About bis(bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[2-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]benzene-1,3-dicarboxylate);bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1-trifluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate;methane;octahydrate

bis(bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[2-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]benzene-1,3-dicarboxylate);bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1-trifluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate;methane;octahydrate (PubChem CID 159599531) has the molecular formula C169H273F9N12O32 and a molecular weight of 3156.08 g/mol. Its IUPAC name is bis(bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[2-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]benzene-1,3-dicarboxylate);bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1-trifluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate;methane;octahydrate.

Molecular Properties

• Compound Name: bis(bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[2-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]benzene-1,3-dicarboxylate);bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1-trifluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate;methane;octahydrate
• PubChem CID: 159599531
• Molecular Formula: C169H273F9N12O32
• Molecular Weight: 3156.08 g/mol
• Exact Mass: 3154.00
• IUPAC Name: bis(bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[2-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]benzene-1,3-dicarboxylate);bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1-trifluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate;methane;octahydrate
• SMILES: C.C.C.CC1(C)CC(COC(=O)c2cc(C(=O)OCC3CC(C)(C)NC3(C)C)cc(C(C)(c3cc(C(=O)OCC4CC(C)(C)NC4(C)C)cc(C(=O)OCC4CC(C)(C)NC4(C)C)c3)C(F)(F)F)c2)C(C)(C)N1.CC1(C)CC(COC(=O)c2cc(C(=O)OCC3CC(C)(C)NC3(C)C)cc(C(C)(c3cc(C(=O)OCC4CC(C)(C)NC4(C)C)cc(C(=O)OCC4CC(C)(C)NC4(C)C)c3)C(F)(F)F)c2)C(C)(C)N1.CN1C(C)(C)CC(COC(=O)c2cc(C(=O)OCC3CC(C)(C)NC3(C)C)cc(C(C)(c3cc(C(=O)OCC4CC(C)(C)NC4(C)C)cc(C(=O)OCC4CC(C)(C)NC4(C)C)c3)C(F)(F)F)c2)C1(C)C.O.O.O.O.O.O.O.O
• InChI: InChI=1S/C56H83F3N4O8.2C55H81F3N4O8.3CH4.8H2O/c1-47(2)25-39(51(9,10)60-47)29-68-43(64)33-19-34(44(65)69-30-40-26-48(3,4)61-52(40,11)12)22-37(21-33)55(17,56(57,58)59)38-23-35(45(66)70-31-41-27-49(5,6)62-53(41,13)14)20-36(24-38)46(67)71-32-42-28-50(7,8)63(18)54(42,15)16;2*1-46(2)24-38(50(9,10)59-46)28-67-42(63)32-18-33(43(64)68-29-39-25-47(3,4)60-51(39,11)12)21-36(20-32)54(17,55(56,57)58)37-22-34(44(65)69-30-40-26-48(5,6)61-52(40,13)14)19-35(23-37)45(66)70-31-41-27-49(7,8)62-53(41,15)16;;;;;;;;;;;/h19-24,39-42,60-62H,25-32H2,1-18H3;2*18-23,38-41,59-62H,24-31H2,1-17H3;3*1H4;8*1H2
• InChIKey: YEMDKEHCGXSYFP-UHFFFAOYSA-N
• XLogP: 25.20
• TPSA: 703.17 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 36
• Rotatable Bonds: 42
• Heavy Atoms: 222
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3156.08
LogP ≤ 5	25.20
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[2-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]benzene-1,3-dicarboxylate);bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1-trifluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate;methane;octahydrate?

The IUPAC name of bis(bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[2-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]benzene-1,3-dicarboxylate);bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1-trifluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate;methane;octahydrate (CID 159599531) is bis(bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[2-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]benzene-1,3-dicarboxylate);bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1-trifluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate;methane;octahydrate.

What is the SMILES notation for bis(bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[2-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]benzene-1,3-dicarboxylate);bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1-trifluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate;methane;octahydrate?

The canonical SMILES for bis(bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[2-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]benzene-1,3-dicarboxylate);bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1-trifluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate;methane;octahydrate is C.C.C.CC1(C)CC(COC(=O)c2cc(C(=O)OCC3CC(C)(C)NC3(C)C)cc(C(C)(c3cc(C(=O)OCC4CC(C)(C)NC4(C)C)cc(C(=O)OCC4CC(C)(C)NC4(C)C)c3)C(F)(F)F)c2)C(C)(C)N1.CC1(C)CC(COC(=O)c2cc(C(=O)OCC3CC(C)(C)NC3(C)C)cc(C(C)(c3cc(C(=O)OCC4CC(C)(C)NC4(C)C)cc(C(=O)OCC4CC(C)(C)NC4(C)C)c3)C(F)(F)F)c2)C(C)(C)N1.CN1C(C)(C)CC(COC(=O)c2cc(C(=O)OCC3CC(C)(C)NC3(C)C)cc(C(C)(c3cc(C(=O)OCC4CC(C)(C)NC4(C)C)cc(C(=O)OCC4CC(C)(C)NC4(C)C)c3)C(F)(F)F)c2)C1(C)C.O.O.O.O.O.O.O.O.

What is the InChIKey of bis(bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[2-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]benzene-1,3-dicarboxylate);bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1-trifluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate;methane;octahydrate?

The InChIKey is YEMDKEHCGXSYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H83F3N4O8.2C55H81F3N4O8.3CH4.8H2O/c1-47(2)25-39(51(9,10)60-47)29-68-43(64)33-19-34(44(65)69-30-40-26-48(3,4)61-52(40,11)12)22-37(21-33)55(17,56(57,58)59)38-23-35(45(66)70-31-41-27-49(5,6)62-53(41,13)14)20-36(24-38)46(67)71-32-42-28-50(7,8)63(18)54(42,15)16;2*1-46(2)24-38(50(9,10)59-46)28-67-42(63)32-18-33(43(64)68-29-39-25-47(3,4)60-51(39,11)12)21-36(20-32)54(17,55(56,57)58)37-22-34(44(65)69-30-40-26-48(5,6)61-52(40,13)14)19-35(23-37)45(66)70-31-41-27-49(7,8)62-53(41,15)16;;;;;;;;;;;/h19-24,39-42,60-62H,25-32H2,1-18H3;2*18-23,38-41,59-62H,24-31H2,1-17H3;3*1H4;8*1H2.

What are the key properties of bis(bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[2-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]benzene-1,3-dicarboxylate);bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1-trifluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate;methane;octahydrate?

bis(bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[2-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]benzene-1,3-dicarboxylate);bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1-trifluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate;methane;octahydrate has a molecular weight of 3156.08 g/mol, XLogP of 25.20, 42 rotatable bonds, 11 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for bis(bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[2-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]benzene-1,3-dicarboxylate);bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1-trifluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate;methane;octahydrate is sourced from PubChem (CID 159599531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).