lithium;2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoic acid;methane;methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate;hydroxide

C46H37Cl2F14LiN2O5 — CID 161243868

About lithium;2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoic acid;methane;methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate;hydroxide

lithium;2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoic acid;methane;methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate;hydroxide (PubChem CID 161243868) has the molecular formula C46H37Cl2F14LiN2O5 and a molecular weight of 1041.63 g/mol. Its IUPAC name is lithium;2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoic acid;methane;methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate;hydroxide.

Molecular Properties

• Compound Name: lithium;2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoic acid;methane;methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate;hydroxide
• PubChem CID: 161243868
• Molecular Formula: C46H37Cl2F14LiN2O5
• Molecular Weight: 1041.63 g/mol
• Exact Mass: 1040.20
• IUPAC Name: lithium;2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoic acid;methane;methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate;hydroxide
• SMILES: C.COC(=O)c1cc(-c2ccn(-c3c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3C)c2)ccc1Cl.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-n1ccc(-c2ccc(Cl)c(C(=O)O)c2)c1.[Li+].[OH-]
• InChI: InChI=1S/C23H17ClF7NO2.C22H15ClF7NO2.CH4.Li.H2O/c1-12-8-16(21(25,22(26,27)28)23(29,30)31)9-13(2)19(12)32-7-6-15(11-32)14-4-5-18(24)17(10-14)20(33)34-3;1-11-7-15(20(24,21(25,26)27)22(28,29)30)8-12(2)18(11)31-6-5-14(10-31)13-3-4-17(23)16(9-13)19(32)33;;;/h4-11H,1-3H3;3-10H,1-2H3,(H,32,33);1H4;;1H2/q;;;+1;/p-1
• InChIKey: VAJFYDJESHZHRY-UHFFFAOYSA-M
• XLogP: 12.36
• TPSA: 103.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.63
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of lithium;2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoic acid;methane;methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate;hydroxide?

The IUPAC name of lithium;2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoic acid;methane;methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate;hydroxide (CID 161243868) is lithium;2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoic acid;methane;methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate;hydroxide.

What is the SMILES notation for lithium;2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoic acid;methane;methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate;hydroxide?

The canonical SMILES for lithium;2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoic acid;methane;methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate;hydroxide is C.COC(=O)c1cc(-c2ccn(-c3c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3C)c2)ccc1Cl.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-n1ccc(-c2ccc(Cl)c(C(=O)O)c2)c1.[Li+].[OH-].

What is the InChIKey of lithium;2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoic acid;methane;methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate;hydroxide?

The InChIKey is VAJFYDJESHZHRY-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H17ClF7NO2.C22H15ClF7NO2.CH4.Li.H2O/c1-12-8-16(21(25,22(26,27)28)23(29,30)31)9-13(2)19(12)32-7-6-15(11-32)14-4-5-18(24)17(10-14)20(33)34-3;1-11-7-15(20(24,21(25,26)27)22(28,29)30)8-12(2)18(11)31-6-5-14(10-31)13-3-4-17(23)16(9-13)19(32)33;;;/h4-11H,1-3H3;3-10H,1-2H3,(H,32,33);1H4;;1H2/q;;;+1;/p-1.

What are the key properties of lithium;2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoic acid;methane;methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate;hydroxide?

lithium;2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoic acid;methane;methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate;hydroxide has a molecular weight of 1041.63 g/mol, XLogP of 12.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoic acid;methane;methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate;hydroxide is sourced from PubChem (CID 161243868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).