tris(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(4-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O,5-O,8-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate);methane;methanol;1-O,4-O,5-O-tris[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate;decahydrate

C326H529F9N24O64 — CID 159007274

About tris(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(4-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O,5-O,8-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate);methane;methanol;1-O,4-O,5-O-tris[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate;decahydrate

tris(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(4-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O,5-O,8-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate);methane;methanol;1-O,4-O,5-O-tris[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate;decahydrate (PubChem CID 159007274) has the molecular formula C326H529F9N24O64 and a molecular weight of 5979.90 g/mol. Its IUPAC name is tris(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(4-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O,5-O,8-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate);methane;methanol;1-O,4-O,5-O-tris[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate;decahydrate.

Molecular Properties

• Compound Name: tris(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(4-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O,5-O,8-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate);methane;methanol;1-O,4-O,5-O-tris[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate;decahydrate
• PubChem CID: 159007274
• Molecular Formula: C326H529F9N24O64
• Molecular Weight: 5979.90 g/mol
• Exact Mass: 5975.87
• IUPAC Name: tris(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(4-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O,5-O,8-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate);methane;methanol;1-O,4-O,5-O-tris[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate;decahydrate
• SMILES: C.C.C.C.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.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)c2ccc(C(=O)OCC3CC(C)(C)NC3(C)C)c3c(C(=O)OCC4CC(C)(C)N(O)C4(C)C)ccc(C(=O)OCC4CC(C)(C)NC4(C)C)c23)C(C)(C)N1.CC1(C)CC(COC(=O)c2ccc(C(=O)OCC3CC(C)(C)NC3(C)C)c3c(C(=O)OCC4CC(C)(C)N(O)C4(C)C)ccc(C(=O)OCC4CC(C)(C)NC4(C)C)c23)C(C)(C)N1.CO.CON1C(C)(C)CC(COC(=O)c2ccc(C(=O)OCC3CC(C)(C)N(OC)C3(C)C)c3c(C(=O)OCC4CC(C)(C)N(OC)C4(C)C)ccc(C(=O)OCC4CC(C)(C)NC4(C)C)c23)C1(C)C.O.O.O.O.O.O.O.O.O.O
• InChI: InChI=1S/3C55H81F3N4O8.C53H82N4O11.2C50H76N4O9.CH4O.7CH4.10H2O/c3*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;1-46(2)24-32(50(9,10)54-46)28-65-42(58)36-20-21-38(44(60)67-30-34-26-48(5,6)56(63-18)52(34,13)14)41-39(45(61)68-31-35-27-49(7,8)57(64-19)53(35,15)16)23-22-37(40(36)41)43(59)66-29-33-25-47(3,4)55(62-17)51(33,11)12;2*1-43(2)21-29(47(9,10)51-43)25-60-39(55)33-17-18-35(41(57)62-27-31-23-45(5,6)53-49(31,13)14)38-36(42(58)63-28-32-24-46(7,8)54(59)50(32,15)16)20-19-34(37(33)38)40(56)61-26-30-22-44(3,4)52-48(30,11)12;1-2;;;;;;;;;;;;;;;;;/h3*18-23,38-41,59-62H,24-31H2,1-17H3;20-23,32-35,54H,24-31H2,1-19H3;2*17-20,29-32,51-53,59H,21-28H2,1-16H3;2H,1H3;7*1H4;10*1H2
• InChIKey: OLPXQJTXYSIOOZ-UHFFFAOYSA-N
• XLogP: 50.79
• TPSA: 1279.35 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 78
• Rotatable Bonds: 81
• Heavy Atoms: 423
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	5979.90
LogP ≤ 5	50.79
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	78

Frequently Asked Questions

What is the IUPAC name of tris(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(4-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O,5-O,8-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate);methane;methanol;1-O,4-O,5-O-tris[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate;decahydrate?

The IUPAC name of tris(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(4-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O,5-O,8-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate);methane;methanol;1-O,4-O,5-O-tris[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate;decahydrate (CID 159007274) is tris(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(4-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O,5-O,8-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate);methane;methanol;1-O,4-O,5-O-tris[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate;decahydrate.

What is the SMILES notation for tris(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(4-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O,5-O,8-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate);methane;methanol;1-O,4-O,5-O-tris[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate;decahydrate?

The canonical SMILES for tris(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(4-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O,5-O,8-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate);methane;methanol;1-O,4-O,5-O-tris[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate;decahydrate is C.C.C.C.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.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)c2ccc(C(=O)OCC3CC(C)(C)NC3(C)C)c3c(C(=O)OCC4CC(C)(C)N(O)C4(C)C)ccc(C(=O)OCC4CC(C)(C)NC4(C)C)c23)C(C)(C)N1.CC1(C)CC(COC(=O)c2ccc(C(=O)OCC3CC(C)(C)NC3(C)C)c3c(C(=O)OCC4CC(C)(C)N(O)C4(C)C)ccc(C(=O)OCC4CC(C)(C)NC4(C)C)c23)C(C)(C)N1.CO.CON1C(C)(C)CC(COC(=O)c2ccc(C(=O)OCC3CC(C)(C)N(OC)C3(C)C)c3c(C(=O)OCC4CC(C)(C)N(OC)C4(C)C)ccc(C(=O)OCC4CC(C)(C)NC4(C)C)c23)C1(C)C.O.O.O.O.O.O.O.O.O.O.

What is the InChIKey of tris(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(4-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O,5-O,8-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate);methane;methanol;1-O,4-O,5-O-tris[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate;decahydrate?

The InChIKey is OLPXQJTXYSIOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C55H81F3N4O8.C53H82N4O11.2C50H76N4O9.CH4O.7CH4.10H2O/c3*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;1-46(2)24-32(50(9,10)54-46)28-65-42(58)36-20-21-38(44(60)67-30-34-26-48(5,6)56(63-18)52(34,13)14)41-39(45(61)68-31-35-27-49(7,8)57(64-19)53(35,15)16)23-22-37(40(36)41)43(59)66-29-33-25-47(3,4)55(62-17)51(33,11)12;2*1-43(2)21-29(47(9,10)51-43)25-60-39(55)33-17-18-35(41(57)62-27-31-23-45(5,6)53-49(31,13)14)38-36(42(58)63-28-32-24-46(7,8)54(59)50(32,15)16)20-19-34(37(33)38)40(56)61-26-30-22-44(3,4)52-48(30,11)12;1-2;;;;;;;;;;;;;;;;;/h3*18-23,38-41,59-62H,24-31H2,1-17H3;20-23,32-35,54H,24-31H2,1-19H3;2*17-20,29-32,51-53,59H,21-28H2,1-16H3;2H,1H3;7*1H4;10*1H2.

What are the key properties of tris(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(4-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O,5-O,8-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate);methane;methanol;1-O,4-O,5-O-tris[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate;decahydrate?

tris(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(4-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O,5-O,8-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate);methane;methanol;1-O,4-O,5-O-tris[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate;decahydrate has a molecular weight of 5979.90 g/mol, XLogP of 50.79, 81 rotatable bonds, 22 hydrogen bond donors, and 78 hydrogen bond acceptors.

Where does this data come from?

All data for tris(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(4-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O,5-O,8-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate);methane;methanol;1-O,4-O,5-O-tris[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate;decahydrate is sourced from PubChem (CID 159007274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).