bis(carbon dioxide);4-[4-[3-[4-(4-ethyl-3-fluorophenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[4-[3-[4-(3-fluoro-4-methylphenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propan-2-ol

C64H66F14O7 — CID 158722371

About bis(carbon dioxide);4-[4-[3-[4-(4-ethyl-3-fluorophenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[4-[3-[4-(3-fluoro-4-methylphenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propan-2-ol

bis(carbon dioxide);4-[4-[3-[4-(4-ethyl-3-fluorophenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[4-[3-[4-(3-fluoro-4-methylphenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propan-2-ol (PubChem CID 158722371) has the molecular formula C64H66F14O7 and a molecular weight of 1213.20 g/mol. Its IUPAC name is bis(carbon dioxide);4-[4-[3-[4-(4-ethyl-3-fluorophenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[4-[3-[4-(3-fluoro-4-methylphenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propan-2-ol.

Molecular Properties

• Compound Name: bis(carbon dioxide);4-[4-[3-[4-(4-ethyl-3-fluorophenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[4-[3-[4-(3-fluoro-4-methylphenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propan-2-ol
• PubChem CID: 158722371
• Molecular Formula: C64H66F14O7
• Molecular Weight: 1213.20 g/mol
• Exact Mass: 1212.46
• IUPAC Name: bis(carbon dioxide);4-[4-[3-[4-(4-ethyl-3-fluorophenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[4-[3-[4-(3-fluoro-4-methylphenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propan-2-ol
• SMILES: CCC(CC)(c1ccc(OCC(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(-c2ccc(C)c(F)c2)c(C)c1.CCc1ccc(-c2ccc(C(CC)(CC)c3ccc(CCC(O)(C(F)(F)F)C(F)(F)F)c(C)c3)cc2C)cc1F.O=C=O.O=C=O
• InChI: InChI=1S/C32H35F7O.C30H31F7O2.2CO2/c1-6-22-9-10-24(19-28(22)33)27-14-13-26(18-21(27)5)29(7-2,8-3)25-12-11-23(20(4)17-25)15-16-30(40,31(34,35)36)32(37,38)39;1-6-27(7-2,22-10-12-24(19(4)14-22)21-9-8-18(3)25(31)16-21)23-11-13-26(20(5)15-23)39-17-28(38,29(32,33)34)30(35,36)37;2*2-1-3/h9-14,17-19,40H,6-8,15-16H2,1-5H3;8-16,38H,6-7,17H2,1-5H3
• InChIKey: IKBODYXIXZMKQH-UHFFFAOYSA-N
• XLogP: 17.16
• TPSA: 117.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1213.20
LogP ≤ 5	17.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);4-[4-[3-[4-(4-ethyl-3-fluorophenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[4-[3-[4-(3-fluoro-4-methylphenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propan-2-ol?

The IUPAC name of bis(carbon dioxide);4-[4-[3-[4-(4-ethyl-3-fluorophenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[4-[3-[4-(3-fluoro-4-methylphenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propan-2-ol (CID 158722371) is bis(carbon dioxide);4-[4-[3-[4-(4-ethyl-3-fluorophenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[4-[3-[4-(3-fluoro-4-methylphenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propan-2-ol.

What is the SMILES notation for bis(carbon dioxide);4-[4-[3-[4-(4-ethyl-3-fluorophenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[4-[3-[4-(3-fluoro-4-methylphenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propan-2-ol?

The canonical SMILES for bis(carbon dioxide);4-[4-[3-[4-(4-ethyl-3-fluorophenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[4-[3-[4-(3-fluoro-4-methylphenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propan-2-ol is CCC(CC)(c1ccc(OCC(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(-c2ccc(C)c(F)c2)c(C)c1.CCc1ccc(-c2ccc(C(CC)(CC)c3ccc(CCC(O)(C(F)(F)F)C(F)(F)F)c(C)c3)cc2C)cc1F.O=C=O.O=C=O.

What is the InChIKey of bis(carbon dioxide);4-[4-[3-[4-(4-ethyl-3-fluorophenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[4-[3-[4-(3-fluoro-4-methylphenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propan-2-ol?

The InChIKey is IKBODYXIXZMKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F7O.C30H31F7O2.2CO2/c1-6-22-9-10-24(19-28(22)33)27-14-13-26(18-21(27)5)29(7-2,8-3)25-12-11-23(20(4)17-25)15-16-30(40,31(34,35)36)32(37,38)39;1-6-27(7-2,22-10-12-24(19(4)14-22)21-9-8-18(3)25(31)16-21)23-11-13-26(20(5)15-23)39-17-28(38,29(32,33)34)30(35,36)37;2*2-1-3/h9-14,17-19,40H,6-8,15-16H2,1-5H3;8-16,38H,6-7,17H2,1-5H3;;.

What are the key properties of bis(carbon dioxide);4-[4-[3-[4-(4-ethyl-3-fluorophenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[4-[3-[4-(3-fluoro-4-methylphenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propan-2-ol?

bis(carbon dioxide);4-[4-[3-[4-(4-ethyl-3-fluorophenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[4-[3-[4-(3-fluoro-4-methylphenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propan-2-ol has a molecular weight of 1213.20 g/mol, XLogP of 17.16, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for bis(carbon dioxide);4-[4-[3-[4-(4-ethyl-3-fluorophenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[4-[3-[4-(3-fluoro-4-methylphenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propan-2-ol is sourced from PubChem (CID 158722371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).