2-[4-[4-[2-cyano-3-[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]phenoxy]phenyl]phenoxy]-6-methylbenzonitrile

C63H39F6N3O8S — CID 21062508

About 2-[4-[4-[2-cyano-3-[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]phenoxy]phenyl]phenoxy]-6-methylbenzonitrile

2-[4-[4-[2-cyano-3-[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]phenoxy]phenyl]phenoxy]-6-methylbenzonitrile (PubChem CID 21062508) has the molecular formula C63H39F6N3O8S and a molecular weight of 1112.07 g/mol. Its IUPAC name is 2-[4-[4-[2-cyano-3-[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]phenoxy]phenyl]phenoxy]-6-methylbenzonitrile.

Molecular Properties

• Compound Name: 2-[4-[4-[2-cyano-3-[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]phenoxy]phenyl]phenoxy]-6-methylbenzonitrile
• PubChem CID: 21062508
• Molecular Formula: C63H39F6N3O8S
• Molecular Weight: 1112.07 g/mol
• Exact Mass: 1111.24
• IUPAC Name: 2-[4-[4-[2-cyano-3-[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]phenoxy]phenyl]phenoxy]-6-methylbenzonitrile
• SMILES: Cc1ccc(-c2cccc(Oc3ccc(C(c4ccc(Oc5cccc(Oc6ccc(-c7ccc(Oc8cccc(C)c8C#N)cc7)cc6)c5C#N)cc4)(C(F)(F)F)C(F)(F)F)cc3)c2C#N)cc1C(=O)c1cccc(SOOO)c1
• InChI: InChI=1S/C63H39F6N3O8S/c1-38-7-3-11-56(53(38)35-70)75-46-25-17-40(18-26-46)41-19-27-47(28-20-41)77-58-13-6-14-59(55(58)37-72)78-49-31-23-45(24-32-49)61(62(64,65)66,63(67,68)69)44-21-29-48(30-22-44)76-57-12-5-10-51(54(57)36-71)42-16-15-39(2)52(34-42)60(73)43-8-4-9-50(33-43)81-80-79-74/h3-34,74H,1-2H3
• InChIKey: IZKZFTRKXCDNHP-UHFFFAOYSA-N
• XLogP: 17.49
• TPSA: 164.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.07
LogP ≤ 5	17.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[4-[2-cyano-3-[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]phenoxy]phenyl]phenoxy]-6-methylbenzonitrile?

The IUPAC name of 2-[4-[4-[2-cyano-3-[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]phenoxy]phenyl]phenoxy]-6-methylbenzonitrile (CID 21062508) is 2-[4-[4-[2-cyano-3-[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]phenoxy]phenyl]phenoxy]-6-methylbenzonitrile.

What is the SMILES notation for 2-[4-[4-[2-cyano-3-[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]phenoxy]phenyl]phenoxy]-6-methylbenzonitrile?

The canonical SMILES for 2-[4-[4-[2-cyano-3-[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]phenoxy]phenyl]phenoxy]-6-methylbenzonitrile is Cc1ccc(-c2cccc(Oc3ccc(C(c4ccc(Oc5cccc(Oc6ccc(-c7ccc(Oc8cccc(C)c8C#N)cc7)cc6)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-[4-[2-cyano-3-[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]phenoxy]phenyl]phenoxy]-6-methylbenzonitrile?

The InChIKey is IZKZFTRKXCDNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H39F6N3O8S/c1-38-7-3-11-56(53(38)35-70)75-46-25-17-40(18-26-46)41-19-27-47(28-20-41)77-58-13-6-14-59(55(58)37-72)78-49-31-23-45(24-32-49)61(62(64,65)66,63(67,68)69)44-21-29-48(30-22-44)76-57-12-5-10-51(54(57)36-71)42-16-15-39(2)52(34-42)60(73)43-8-4-9-50(33-43)81-80-79-74/h3-34,74H,1-2H3.

What are the key properties of 2-[4-[4-[2-cyano-3-[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]phenoxy]phenyl]phenoxy]-6-methylbenzonitrile?

2-[4-[4-[2-cyano-3-[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]phenoxy]phenyl]phenoxy]-6-methylbenzonitrile has a molecular weight of 1112.07 g/mol, XLogP of 17.49, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-cyano-3-[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]phenoxy]phenyl]phenoxy]-6-methylbenzonitrile is sourced from PubChem (CID 21062508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).