1-(3-ethynylphenoxy)-4-[4-[4-[4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorophenoxy]-2,5-diphenylphenoxy]-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene

C58H22F16O4S2 — CID 58692148

IUPAC1-(3-ethynylphenoxy)-4-[4-[4-[4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorophenoxy]-2,5-diphenylphenoxy]-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene
SMILESC#Cc1cccc(Oc2c(F)c(F)c(Sc3c(F)c(F)c(Oc4cc(-c5ccccc5)c(Oc5c(F)c(F)c(Sc6c(F)c(F)c(Oc7cccc(C#C)c7)c(F)c6F)c(F)c5F)cc4-c4ccccc4)c(F)c3F)c(F)c2F)c1
InChIInChI=1S/C58H22F16O4S2/c1-3-25-13-11-19-29(21-25)75-51-35(59)43(67)55(44(68)36(51)60)79-57-47(71)39(63)53(40(64)48(57)72)77-33-23-32(28-17-9-6-10-18-28)34(24-31(33)27-15-7-5-8-16-27)78-54-41(65)49(73)58(50(74)42(54)66)80-56-45(69)37(61)52(38(62)46(56)70)76-30-20-12-14-26(4-2)22-30/h1-2,5-24H
InChIKeyXEMBEXSXMFIWLC-UHFFFAOYSA-N
MW1150.91 g/mol
LogP18.68
Rot. Bonds14

About 1-(3-ethynylphenoxy)-4-[4-[4-[4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorophenoxy]-2,5-diphenylphenoxy]-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-diphenylphenoxy]-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene (PubChem CID 58692148) has the molecular formula C58H22F16O4S2 and a molecular weight of 1150.91 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-diphenylphenoxy]-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene.

Molecular Properties

Compound Name1-(3-ethynylphenoxy)-4-[4-[4-[4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorophenoxy]-2,5-diphenylphenoxy]-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene
PubChem CID58692148
Molecular FormulaC58H22F16O4S2
Molecular Weight1150.91 g/mol
Exact Mass1150.07
IUPAC Name1-(3-ethynylphenoxy)-4-[4-[4-[4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorophenoxy]-2,5-diphenylphenoxy]-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene
SMILESC#Cc1cccc(Oc2c(F)c(F)c(Sc3c(F)c(F)c(Oc4cc(-c5ccccc5)c(Oc5c(F)c(F)c(Sc6c(F)c(F)c(Oc7cccc(C#C)c7)c(F)c6F)c(F)c5F)cc4-c4ccccc4)c(F)c3F)c(F)c2F)c1
InChIInChI=1S/C58H22F16O4S2/c1-3-25-13-11-19-29(21-25)75-51-35(59)43(67)55(44(68)36(51)60)79-57-47(71)39(63)53(40(64)48(57)72)77-33-23-32(28-17-9-6-10-18-28)34(24-31(33)27-15-7-5-8-16-27)78-54-41(65)49(73)58(50(74)42(54)66)80-56-45(69)37(61)52(38(62)46(56)70)76-30-20-12-14-26(4-2)22-30/h1-2,5-24H
InChIKeyXEMBEXSXMFIWLC-UHFFFAOYSA-N
XLogP18.68
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001150.91
LogP ≤ 518.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-diphenylphenoxy]-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-diphenylphenoxy]-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene (CID 58692148) is 1-(3-ethynylphenoxy)-4-[4-[4-[4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorophenoxy]-2,5-diphenylphenoxy]-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-diphenylphenoxy]-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-diphenylphenoxy]-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(-c5ccccc5)c(Oc5c(F)c(F)c(Sc6c(F)c(F)c(Oc7cccc(C#C)c7)c(F)c6F)c(F)c5F)cc4-c4ccccc4)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-diphenylphenoxy]-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene?
The InChIKey is XEMBEXSXMFIWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H22F16O4S2/c1-3-25-13-11-19-29(21-25)75-51-35(59)43(67)55(44(68)36(51)60)79-57-47(71)39(63)53(40(64)48(57)72)77-33-23-32(28-17-9-6-10-18-28)34(24-31(33)27-15-7-5-8-16-27)78-54-41(65)49(73)58(50(74)42(54)66)80-56-45(69)37(61)52(38(62)46(56)70)76-30-20-12-14-26(4-2)22-30/h1-2,5-24H.
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-diphenylphenoxy]-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-diphenylphenoxy]-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene has a molecular weight of 1150.91 g/mol, XLogP of 18.68, 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-diphenylphenoxy]-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene is sourced from PubChem (CID 58692148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).