2-[4-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]sulfonylphenoxy]-6-methylbenzonitrile

C70H44F12N2O10S2 — CID 59256899

About 2-[4-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]sulfonylphenoxy]-6-methylbenzonitrile

2-[4-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]sulfonylphenoxy]-6-methylbenzonitrile (PubChem CID 59256899) has the molecular formula C70H44F12N2O10S2 and a molecular weight of 1365.24 g/mol. Its IUPAC name is 2-[4-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]sulfonylphenoxy]-6-methylbenzonitrile.

Molecular Properties

• Compound Name: 2-[4-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]sulfonylphenoxy]-6-methylbenzonitrile
• PubChem CID: 59256899
• Molecular Formula: C70H44F12N2O10S2
• Molecular Weight: 1365.24 g/mol
• Exact Mass: 1364.22
• IUPAC Name: 2-[4-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]sulfonylphenoxy]-6-methylbenzonitrile
• SMILES: COc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(c6ccc(Oc7cccc(Oc8ccc(S(=O)(=O)c9ccc(Oc%10cccc(C)c%10C#N)cc9)cc8)c7C#N)cc6)(C(F)(F)F)C(F)(F)F)cc5)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C70H44F12N2O10S2/c1-43-5-3-6-62(60(43)41-83)92-54-29-37-58(38-30-54)96(87,88)59-39-31-55(32-40-59)94-64-8-4-7-63(61(64)42-84)93-53-23-15-47(16-24-53)66(69(77,78)79,70(80,81)82)46-13-21-50(22-14-46)91-52-27-35-57(36-28-52)95(85,86)56-33-25-51(26-34-56)90-49-19-11-45(12-20-49)65(67(71,72)73,68(74,75)76)44-9-17-48(89-2)18-10-44/h3-40H,1-2H3
• InChIKey: MRSUMWYTGGVYIP-UHFFFAOYSA-N
• XLogP: 19.20
• TPSA: 171.24 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1365.24
LogP ≤ 5	19.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]sulfonylphenoxy]-6-methylbenzonitrile?

The IUPAC name of 2-[4-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]sulfonylphenoxy]-6-methylbenzonitrile (CID 59256899) is 2-[4-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]sulfonylphenoxy]-6-methylbenzonitrile.

What is the SMILES notation for 2-[4-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]sulfonylphenoxy]-6-methylbenzonitrile?

The canonical SMILES for 2-[4-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]sulfonylphenoxy]-6-methylbenzonitrile is COc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(c6ccc(Oc7cccc(Oc8ccc(S(=O)(=O)c9ccc(Oc%10cccc(C)c%10C#N)cc9)cc8)c7C#N)cc6)(C(F)(F)F)C(F)(F)F)cc5)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1.

What is the InChIKey of 2-[4-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]sulfonylphenoxy]-6-methylbenzonitrile?

The InChIKey is MRSUMWYTGGVYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H44F12N2O10S2/c1-43-5-3-6-62(60(43)41-83)92-54-29-37-58(38-30-54)96(87,88)59-39-31-55(32-40-59)94-64-8-4-7-63(61(64)42-84)93-53-23-15-47(16-24-53)66(69(77,78)79,70(80,81)82)46-13-21-50(22-14-46)91-52-27-35-57(36-28-52)95(85,86)56-33-25-51(26-34-56)90-49-19-11-45(12-20-49)65(67(71,72)73,68(74,75)76)44-9-17-48(89-2)18-10-44/h3-40H,1-2H3.

What are the key properties of 2-[4-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]sulfonylphenoxy]-6-methylbenzonitrile?

2-[4-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]sulfonylphenoxy]-6-methylbenzonitrile has a molecular weight of 1365.24 g/mol, XLogP of 19.20, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]sulfonylphenoxy]-6-methylbenzonitrile is sourced from PubChem (CID 59256899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).