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

C62H18F28O4S2 — CID 59341629

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

1-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorophenoxy]phenoxy]-4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene (PubChem CID 59341629) has the molecular formula C62H18F28O4S2 and a molecular weight of 1422.90 g/mol. Its IUPAC name is 1-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorophenoxy]phenoxy]-4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene.

Molecular Properties

• Compound Name: 1-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorophenoxy]phenoxy]-4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene
• PubChem CID: 59341629
• Molecular Formula: C62H18F28O4S2
• Molecular Weight: 1422.90 g/mol
• Exact Mass: 1422.02
• IUPAC Name: 1-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorophenoxy]phenoxy]-4-[4-(3-ethynylphenoxy)-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(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)c(Oc5c(F)c(F)c(Sc6c(F)c(F)c(Oc7cccc(C#C)c7)c(F)c6F)c(F)c5F)cc4-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c(F)c3F)c(F)c2F)c1
• InChI: InChI=1S/C62H18F28O4S2/c1-3-21-7-5-9-29(11-21)91-51-35(63)43(71)55(44(72)36(51)64)95-57-47(75)39(67)53(40(68)48(57)76)93-33-19-32(24-15-27(61(85,86)87)18-28(16-24)62(88,89)90)34(20-31(33)23-13-25(59(79,80)81)17-26(14-23)60(82,83)84)94-54-41(69)49(77)58(50(78)42(54)70)96-56-45(73)37(65)52(38(66)46(56)74)92-30-10-6-8-22(4-2)12-30/h1-2,5-20H
• InChIKey: XZCPGYNYBYMEGQ-UHFFFAOYSA-N
• XLogP: 22.76
• TPSA: 36.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1422.90
LogP ≤ 5	22.76
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-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorophenoxy]phenoxy]-4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene?

The IUPAC name of 1-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorophenoxy]phenoxy]-4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene (CID 59341629) is 1-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorophenoxy]phenoxy]-4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene.

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

The canonical SMILES for 1-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorophenoxy]phenoxy]-4-[4-(3-ethynylphenoxy)-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(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)c(Oc5c(F)c(F)c(Sc6c(F)c(F)c(Oc7cccc(C#C)c7)c(F)c6F)c(F)c5F)cc4-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c(F)c3F)c(F)c2F)c1.

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

The InChIKey is XZCPGYNYBYMEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H18F28O4S2/c1-3-21-7-5-9-29(11-21)91-51-35(63)43(71)55(44(72)36(51)64)95-57-47(75)39(67)53(40(68)48(57)76)93-33-19-32(24-15-27(61(85,86)87)18-28(16-24)62(88,89)90)34(20-31(33)23-13-25(59(79,80)81)17-26(14-23)60(82,83)84)94-54-41(69)49(77)58(50(78)42(54)70)96-56-45(73)37(65)52(38(66)46(56)74)92-30-10-6-8-22(4-2)12-30/h1-2,5-20H.

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

1-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorophenoxy]phenoxy]-4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene has a molecular weight of 1422.90 g/mol, XLogP of 22.76, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorophenoxy]phenoxy]-4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene is sourced from PubChem (CID 59341629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).