lithium;bis(carbon dioxide);1,1,1-trifluoro-2-[4-[4-[[3-methyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;1,1,1-trifluoro-2-[4-[4-[[3-propyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;hydroxide

C58H65F6LiN6O7 — CID 161420617

About lithium;bis(carbon dioxide);1,1,1-trifluoro-2-[4-[4-[[3-methyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;1,1,1-trifluoro-2-[4-[4-[[3-propyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;hydroxide

lithium;bis(carbon dioxide);1,1,1-trifluoro-2-[4-[4-[[3-methyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;1,1,1-trifluoro-2-[4-[4-[[3-propyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;hydroxide (PubChem CID 161420617) has the molecular formula C58H65F6LiN6O7 and a molecular weight of 1079.12 g/mol. Its IUPAC name is lithium;bis(carbon dioxide);1,1,1-trifluoro-2-[4-[4-[[3-methyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;1,1,1-trifluoro-2-[4-[4-[[3-propyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;hydroxide.

Molecular Properties

• Compound Name: lithium;bis(carbon dioxide);1,1,1-trifluoro-2-[4-[4-[[3-methyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;1,1,1-trifluoro-2-[4-[4-[[3-propyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;hydroxide
• PubChem CID: 161420617
• Molecular Formula: C58H65F6LiN6O7
• Molecular Weight: 1079.12 g/mol
• Exact Mass: 1078.50
• IUPAC Name: lithium;bis(carbon dioxide);1,1,1-trifluoro-2-[4-[4-[[3-methyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;1,1,1-trifluoro-2-[4-[4-[[3-propyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;hydroxide
• SMILES: CC1CN(Cc2ccc(-c3ccc(C(C)(O)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1.CCCC1CN(Cc2ccc(-c3ccc(C(C)(O)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1.O=C=O.O=C=O.[Li+].[OH-]
• InChI: InChI=1S/C29H34F3N3O.C27H30F3N3O.2CO2.Li.H2O/c1-3-4-27-21-34(17-18-35(27)20-23-13-15-33-16-14-23)19-22-5-7-24(8-6-22)25-9-11-26(12-10-25)28(2,36)29(30,31)32;1-20-17-32(15-16-33(20)19-22-11-13-31-14-12-22)18-21-3-5-23(6-4-21)24-7-9-25(10-8-24)26(2,34)27(28,29)30;2*2-1-3;;/h5-16,27,36H,3-4,17-21H2,1-2H3;3-14,20,34H,15-19H2,1-2H3;;;;1H2/q;;;;+1;/p-1
• InChIKey: VWRJAJUMBLQBTR-UHFFFAOYSA-M
• XLogP: 6.89
• TPSA: 177.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.12
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of lithium;bis(carbon dioxide);1,1,1-trifluoro-2-[4-[4-[[3-methyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;1,1,1-trifluoro-2-[4-[4-[[3-propyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;hydroxide?

The IUPAC name of lithium;bis(carbon dioxide);1,1,1-trifluoro-2-[4-[4-[[3-methyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;1,1,1-trifluoro-2-[4-[4-[[3-propyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;hydroxide (CID 161420617) is lithium;bis(carbon dioxide);1,1,1-trifluoro-2-[4-[4-[[3-methyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;1,1,1-trifluoro-2-[4-[4-[[3-propyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;hydroxide.

What is the SMILES notation for lithium;bis(carbon dioxide);1,1,1-trifluoro-2-[4-[4-[[3-methyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;1,1,1-trifluoro-2-[4-[4-[[3-propyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;hydroxide?

The canonical SMILES for lithium;bis(carbon dioxide);1,1,1-trifluoro-2-[4-[4-[[3-methyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;1,1,1-trifluoro-2-[4-[4-[[3-propyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;hydroxide is CC1CN(Cc2ccc(-c3ccc(C(C)(O)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1.CCCC1CN(Cc2ccc(-c3ccc(C(C)(O)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1.O=C=O.O=C=O.[Li+].[OH-].

What is the InChIKey of lithium;bis(carbon dioxide);1,1,1-trifluoro-2-[4-[4-[[3-methyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;1,1,1-trifluoro-2-[4-[4-[[3-propyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;hydroxide?

The InChIKey is VWRJAJUMBLQBTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H34F3N3O.C27H30F3N3O.2CO2.Li.H2O/c1-3-4-27-21-34(17-18-35(27)20-23-13-15-33-16-14-23)19-22-5-7-24(8-6-22)25-9-11-26(12-10-25)28(2,36)29(30,31)32;1-20-17-32(15-16-33(20)19-22-11-13-31-14-12-22)18-21-3-5-23(6-4-21)24-7-9-25(10-8-24)26(2,34)27(28,29)30;2*2-1-3;;/h5-16,27,36H,3-4,17-21H2,1-2H3;3-14,20,34H,15-19H2,1-2H3;;;;1H2/q;;;;+1;/p-1.

What are the key properties of lithium;bis(carbon dioxide);1,1,1-trifluoro-2-[4-[4-[[3-methyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;1,1,1-trifluoro-2-[4-[4-[[3-propyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;hydroxide?

lithium;bis(carbon dioxide);1,1,1-trifluoro-2-[4-[4-[[3-methyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;1,1,1-trifluoro-2-[4-[4-[[3-propyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;hydroxide has a molecular weight of 1079.12 g/mol, XLogP of 6.89, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;bis(carbon dioxide);1,1,1-trifluoro-2-[4-[4-[[3-methyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;1,1,1-trifluoro-2-[4-[4-[[3-propyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;hydroxide is sourced from PubChem (CID 161420617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).