2-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile

C44H28F6N2O6S — CID 21062506

About 2-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile

2-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile (PubChem CID 21062506) has the molecular formula C44H28F6N2O6S and a molecular weight of 826.77 g/mol. Its IUPAC name is 2-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]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-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile
• PubChem CID: 21062506
• Molecular Formula: C44H28F6N2O6S
• Molecular Weight: 826.77 g/mol
• Exact Mass: 826.16
• IUPAC Name: 2-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]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(=O)c1cccc(SOOO)c1
• InChI: InChI=1S/C44H28F6N2O6S/c1-26-6-3-10-39(37(26)24-51)55-32-18-14-30(15-19-32)42(43(45,46)47,44(48,49)50)31-16-20-33(21-17-31)56-40-11-5-9-35(38(40)25-52)28-13-12-27(2)36(23-28)41(53)29-7-4-8-34(22-29)59-58-57-54/h3-23,54H,1-2H3
• InChIKey: IHBKGWBFBRIGLY-UHFFFAOYSA-N
• XLogP: 12.37
• TPSA: 121.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.77
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]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-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile (CID 21062506) is 2-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]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-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]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-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]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(=O)c1cccc(SOOO)c1.

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

The InChIKey is IHBKGWBFBRIGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28F6N2O6S/c1-26-6-3-10-39(37(26)24-51)55-32-18-14-30(15-19-32)42(43(45,46)47,44(48,49)50)31-16-20-33(21-17-31)56-40-11-5-9-35(38(40)25-52)28-13-12-27(2)36(23-28)41(53)29-7-4-8-34(22-29)59-58-57-54/h3-23,54H,1-2H3.

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

2-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile has a molecular weight of 826.77 g/mol, XLogP of 12.37, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile is sourced from PubChem (CID 21062506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).