2-[4-[2-[4-[2-cyano-3-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile

C46H28F12N2O5S — CID 58658217

About 2-[4-[2-[4-[2-cyano-3-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile

2-[4-[2-[4-[2-cyano-3-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile (PubChem CID 58658217) has the molecular formula C46H28F12N2O5S and a molecular weight of 948.78 g/mol. Its IUPAC name is 2-[4-[2-[4-[2-cyano-3-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[2-cyano-3-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile
• PubChem CID: 58658217
• Molecular Formula: C46H28F12N2O5S
• Molecular Weight: 948.78 g/mol
• Exact Mass: 948.15
• IUPAC Name: 2-[4-[2-[4-[2-cyano-3-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile
• SMILES: Cc1ccc(-c2cccc(Oc3ccc(C(c4ccc(Oc5cccc(C)c5C#N)cc4)(C(F)(F)F)C(F)(F)F)cc3)c2C#N)cc1C(c1cccc(SOOO)c1)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C46H28F12N2O5S/c1-26-6-3-10-39(36(26)24-59)62-32-18-14-29(15-19-32)41(43(47,48)49,44(50,51)52)30-16-20-33(21-17-30)63-40-11-5-9-35(37(40)25-60)28-13-12-27(2)38(22-28)42(45(53,54)55,46(56,57)58)31-7-4-8-34(23-31)66-65-64-61/h3-23,61H,1-2H3
• InChIKey: ICXQYCBYUMPKCD-UHFFFAOYSA-N
• XLogP: 14.55
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.78
LogP ≤ 5	14.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-[4-[2-cyano-3-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile (CID 58658217) is 2-[4-[2-[4-[2-cyano-3-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile.

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

The canonical SMILES for 2-[4-[2-[4-[2-cyano-3-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile is Cc1ccc(-c2cccc(Oc3ccc(C(c4ccc(Oc5cccc(C)c5C#N)cc4)(C(F)(F)F)C(F)(F)F)cc3)c2C#N)cc1C(c1cccc(SOOO)c1)(C(F)(F)F)C(F)(F)F.

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

The InChIKey is ICXQYCBYUMPKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28F12N2O5S/c1-26-6-3-10-39(36(26)24-59)62-32-18-14-29(15-19-32)41(43(47,48)49,44(50,51)52)30-16-20-33(21-17-30)63-40-11-5-9-35(37(40)25-60)28-13-12-27(2)38(22-28)42(45(53,54)55,46(56,57)58)31-7-4-8-34(23-31)66-65-64-61/h3-23,61H,1-2H3.

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

2-[4-[2-[4-[2-cyano-3-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile has a molecular weight of 948.78 g/mol, XLogP of 14.55, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[2-cyano-3-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile is sourced from PubChem (CID 58658217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).