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

C62H35F18N3O4 — CID 121385094

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

2-[4-[2-[4-[2-cyano-3-[4-[2-[3-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile (PubChem CID 121385094) has the molecular formula C62H35F18N3O4 and a molecular weight of 1227.94 g/mol. Its IUPAC name is 2-[4-[2-[4-[2-cyano-3-[4-[2-[3-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]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-[2-[3-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile
• PubChem CID: 121385094
• Molecular Formula: C62H35F18N3O4
• Molecular Weight: 1227.94 g/mol
• Exact Mass: 1227.23
• IUPAC Name: 2-[4-[2-[4-[2-cyano-3-[4-[2-[3-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile
• SMILES: Cc1cccc(Oc2ccc(C(c3ccc(Oc4cccc(Oc5ccc(C(c6cccc(C(c7ccc(Oc8cccc(C)c8C#N)cc7)(C(F)(F)F)C(F)(F)F)c6)(C(F)(F)F)C(F)(F)F)cc5)c4C#N)cc3)(C(F)(F)F)C(F)(F)F)cc2)c1C#N
• InChI: InChI=1S/C62H35F18N3O4/c1-35-7-3-11-50(47(35)32-81)84-43-23-15-37(16-24-43)54(57(63,64)65,58(66,67)68)38-17-25-45(26-18-38)86-52-13-6-14-53(49(52)34-83)87-46-29-21-40(22-30-46)56(61(75,76)77,62(78,79)80)42-10-5-9-41(31-42)55(59(69,70)71,60(72,73)74)39-19-27-44(28-20-39)85-51-12-4-8-36(2)48(51)33-82/h3-31H,1-2H3
• InChIKey: QQDMAPOUGPTFCE-UHFFFAOYSA-N
• XLogP: 19.32
• TPSA: 108.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1227.94
LogP ≤ 5	19.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[2-cyano-3-[4-[2-[3-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]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-[2-[3-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile (CID 121385094) is 2-[4-[2-[4-[2-cyano-3-[4-[2-[3-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]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-[2-[3-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]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-[2-[3-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile is Cc1cccc(Oc2ccc(C(c3ccc(Oc4cccc(Oc5ccc(C(c6cccc(C(c7ccc(Oc8cccc(C)c8C#N)cc7)(C(F)(F)F)C(F)(F)F)c6)(C(F)(F)F)C(F)(F)F)cc5)c4C#N)cc3)(C(F)(F)F)C(F)(F)F)cc2)c1C#N.

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

The InChIKey is QQDMAPOUGPTFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H35F18N3O4/c1-35-7-3-11-50(47(35)32-81)84-43-23-15-37(16-24-43)54(57(63,64)65,58(66,67)68)38-17-25-45(26-18-38)86-52-13-6-14-53(49(52)34-83)87-46-29-21-40(22-30-46)56(61(75,76)77,62(78,79)80)42-10-5-9-41(31-42)55(59(69,70)71,60(72,73)74)39-19-27-44(28-20-39)85-51-12-4-8-36(2)48(51)33-82/h3-31H,1-2H3.

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

2-[4-[2-[4-[2-cyano-3-[4-[2-[3-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile has a molecular weight of 1227.94 g/mol, XLogP of 19.32, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[2-cyano-3-[4-[2-[3-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile is sourced from PubChem (CID 121385094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).