1-(3-ethynylphenoxy)-4-[4-[4-[4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorophenoxy]-2,5-bis[4-(trifluoromethyl)phenyl]phenoxy]-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene

C60H20F22O4S2 — CID 89056950

About 1-(3-ethynylphenoxy)-4-[4-[4-[4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorophenoxy]-2,5-bis[4-(trifluoromethyl)phenyl]phenoxy]-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene

1-(3-ethynylphenoxy)-4-[4-[4-[4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorophenoxy]-2,5-bis[4-(trifluoromethyl)phenyl]phenoxy]-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene (PubChem CID 89056950) has the molecular formula C60H20F22O4S2 and a molecular weight of 1286.91 g/mol. Its IUPAC name is 1-(3-ethynylphenoxy)-4-[4-[4-[4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorophenoxy]-2,5-bis[4-(trifluoromethyl)phenyl]phenoxy]-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene.

Molecular Properties

• Compound Name: 1-(3-ethynylphenoxy)-4-[4-[4-[4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorophenoxy]-2,5-bis[4-(trifluoromethyl)phenyl]phenoxy]-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene
• PubChem CID: 89056950
• Molecular Formula: C60H20F22O4S2
• Molecular Weight: 1286.91 g/mol
• Exact Mass: 1286.05
• IUPAC Name: 1-(3-ethynylphenoxy)-4-[4-[4-[4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorophenoxy]-2,5-bis[4-(trifluoromethyl)phenyl]phenoxy]-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene
• SMILES: C#Cc1cccc(Oc2c(F)c(F)c(Sc3c(F)c(F)c(Oc4cc(-c5ccc(C(F)(F)F)cc5)c(Oc5c(F)c(F)c(Sc6c(F)c(F)c(Oc7cccc(C#C)c7)c(F)c6F)c(F)c5F)cc4-c4ccc(C(F)(F)F)cc4)c(F)c3F)c(F)c2F)c1
• InChI: InChI=1S/C60H20F22O4S2/c1-3-23-7-5-9-29(19-23)83-51-35(61)43(69)55(44(70)36(51)62)87-57-47(73)39(65)53(40(66)48(57)74)85-33-21-32(26-13-17-28(18-14-26)60(80,81)82)34(22-31(33)25-11-15-27(16-12-25)59(77,78)79)86-54-41(67)49(75)58(50(76)42(54)68)88-56-45(71)37(63)52(38(64)46(56)72)84-30-10-6-8-24(4-2)20-30/h1-2,5-22H
• InChIKey: SZRNJUIZBXADCG-UHFFFAOYSA-N
• XLogP: 20.72
• TPSA: 36.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1286.91
LogP ≤ 5	20.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethynylphenoxy)-4-[4-[4-[4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorophenoxy]-2,5-bis[4-(trifluoromethyl)phenyl]phenoxy]-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene?

The IUPAC name of 1-(3-ethynylphenoxy)-4-[4-[4-[4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorophenoxy]-2,5-bis[4-(trifluoromethyl)phenyl]phenoxy]-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene (CID 89056950) is 1-(3-ethynylphenoxy)-4-[4-[4-[4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorophenoxy]-2,5-bis[4-(trifluoromethyl)phenyl]phenoxy]-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene.

What is the SMILES notation for 1-(3-ethynylphenoxy)-4-[4-[4-[4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorophenoxy]-2,5-bis[4-(trifluoromethyl)phenyl]phenoxy]-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene?

The canonical SMILES for 1-(3-ethynylphenoxy)-4-[4-[4-[4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorophenoxy]-2,5-bis[4-(trifluoromethyl)phenyl]phenoxy]-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene is C#Cc1cccc(Oc2c(F)c(F)c(Sc3c(F)c(F)c(Oc4cc(-c5ccc(C(F)(F)F)cc5)c(Oc5c(F)c(F)c(Sc6c(F)c(F)c(Oc7cccc(C#C)c7)c(F)c6F)c(F)c5F)cc4-c4ccc(C(F)(F)F)cc4)c(F)c3F)c(F)c2F)c1.

What is the InChIKey of 1-(3-ethynylphenoxy)-4-[4-[4-[4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorophenoxy]-2,5-bis[4-(trifluoromethyl)phenyl]phenoxy]-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene?

The InChIKey is SZRNJUIZBXADCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H20F22O4S2/c1-3-23-7-5-9-29(19-23)83-51-35(61)43(69)55(44(70)36(51)62)87-57-47(73)39(65)53(40(66)48(57)74)85-33-21-32(26-13-17-28(18-14-26)60(80,81)82)34(22-31(33)25-11-15-27(16-12-25)59(77,78)79)86-54-41(67)49(75)58(50(76)42(54)68)88-56-45(71)37(63)52(38(64)46(56)72)84-30-10-6-8-24(4-2)20-30/h1-2,5-22H.

What are the key properties of 1-(3-ethynylphenoxy)-4-[4-[4-[4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorophenoxy]-2,5-bis[4-(trifluoromethyl)phenyl]phenoxy]-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene?

1-(3-ethynylphenoxy)-4-[4-[4-[4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorophenoxy]-2,5-bis[4-(trifluoromethyl)phenyl]phenoxy]-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene has a molecular weight of 1286.91 g/mol, XLogP of 20.72, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethynylphenoxy)-4-[4-[4-[4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorophenoxy]-2,5-bis[4-(trifluoromethyl)phenyl]phenoxy]-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene is sourced from PubChem (CID 89056950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).