tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-[2-(2-phenoxyethoxy)ethoxy]phenyl]sulfanium

C76H51BF28O9S — CID 139829883

IUPACtetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-[2-(2-phenoxyethoxy)ethoxy]phenyl]sulfanium
SMILESFc1c(F)c(F)c(C(F)(F)F)c([B-](c2c(F)c(F)c(F)c(F)c2C(F)(F)F)(c2c(F)c(F)c(F)c(F)c2C(F)(F)F)c2c(F)c(F)c(F)c(F)c2C(F)(F)F)c1F.c1ccc(OCCOCCOc2ccccc2[S+](c2ccccc2OCCOCCOc2ccccc2)c2ccccc2OCCOCCOc2ccccc2)cc1
InChIInChI=1S/C48H51O9S.C28BF28/c1-4-16-40(17-5-1)52-34-28-49-31-37-55-43-22-10-13-25-46(43)58(47-26-14-11-23-44(47)56-38-32-50-29-35-53-41-18-6-2-7-19-41)48-27-15-12-24-45(48)57-39-33-51-30-36-54-42-20-8-3-9-21-42;30-9-1(25(46,47)48)5(13(34)21(42)17(9)38)29(6-2(26(49,50)51)10(31)18(39)22(43)14(6)35,7-3(27(52,53)54)11(32)19(40)23(44)15(7)36)8-4(28(55,56)57)12(33)20(41)24(45)16(8)37/h1-27H,28-39H2;/q+1;-1
InChIKeyOKLIEHHZHVVUDP-UHFFFAOYSA-N
MW1683.06 g/mol
LogP18.57
Rot. Bonds31

About tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-[2-(2-phenoxyethoxy)ethoxy]phenyl]sulfanium

tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-[2-(2-phenoxyethoxy)ethoxy]phenyl]sulfanium (PubChem CID 139829883) has the molecular formula C76H51BF28O9S and a molecular weight of 1683.06 g/mol. Its IUPAC name is tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-[2-(2-phenoxyethoxy)ethoxy]phenyl]sulfanium.

Molecular Properties

Compound Nametetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-[2-(2-phenoxyethoxy)ethoxy]phenyl]sulfanium
PubChem CID139829883
Molecular FormulaC76H51BF28O9S
Molecular Weight1683.06 g/mol
Exact Mass1682.29
IUPAC Nametetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-[2-(2-phenoxyethoxy)ethoxy]phenyl]sulfanium
SMILESFc1c(F)c(F)c(C(F)(F)F)c([B-](c2c(F)c(F)c(F)c(F)c2C(F)(F)F)(c2c(F)c(F)c(F)c(F)c2C(F)(F)F)c2c(F)c(F)c(F)c(F)c2C(F)(F)F)c1F.c1ccc(OCCOCCOc2ccccc2[S+](c2ccccc2OCCOCCOc2ccccc2)c2ccccc2OCCOCCOc2ccccc2)cc1
InChIInChI=1S/C48H51O9S.C28BF28/c1-4-16-40(17-5-1)52-34-28-49-31-37-55-43-22-10-13-25-46(43)58(47-26-14-11-23-44(47)56-38-32-50-29-35-53-41-18-6-2-7-19-41)48-27-15-12-24-45(48)57-39-33-51-30-36-54-42-20-8-3-9-21-42;30-9-1(25(46,47)48)5(13(34)21(42)17(9)38)29(6-2(26(49,50)51)10(31)18(39)22(43)14(6)35,7-3(27(52,53)54)11(32)19(40)23(44)15(7)36)8-4(28(55,56)57)12(33)20(41)24(45)16(8)37/h1-27H,28-39H2;/q+1;-1
InChIKeyOKLIEHHZHVVUDP-UHFFFAOYSA-N
XLogP18.57
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001683.06
LogP ≤ 518.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-[2-(2-phenoxyethoxy)ethoxy]phenyl]sulfanium with MolForge

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Related Compounds

1-[4-[4-(Trifluoromethyl)phenoxy]phenoxy]-2-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylbenzene
CID 19987038
1-[4-[3-(Trifluoromethyl)phenoxy]phenoxy]-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylbenzene
CID 19987042
1-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-2-(2,2,2-trifluoroethoxy)benzene
CID 21099394
(4-Octoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 22728563
Bis(4-methoxyphenyl)-phenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 23132943
[4-[(2-Methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 23133162
(2-Butoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 23133183
(4-Butoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 23133216
[5-Methyl-2-(4-methylphenoxy)phenyl]-bis[4-(trifluoromethoxy)phenyl]sulfanium
CID 58833453
[4-(4-Methylphenoxy)phenyl]-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium
CID 58908092
1-[4-[2-(4-Fluorophenyl)ethenyl]phenyl]sulfonyl-2-(2,2,2-trifluoroethoxy)benzene
CID 68537051
(4-Butoxyphenyl)-diphenylsulfanium;tetrakis[difluoro-(2,3,4-trifluorophenyl)methyl]boranuide
CID 87194330

Frequently Asked Questions

What is the IUPAC name of tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-[2-(2-phenoxyethoxy)ethoxy]phenyl]sulfanium?
The IUPAC name of tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-[2-(2-phenoxyethoxy)ethoxy]phenyl]sulfanium (CID 139829883) is tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-[2-(2-phenoxyethoxy)ethoxy]phenyl]sulfanium.
What is the SMILES notation for tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-[2-(2-phenoxyethoxy)ethoxy]phenyl]sulfanium?
The canonical SMILES for tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-[2-(2-phenoxyethoxy)ethoxy]phenyl]sulfanium is Fc1c(F)c(F)c(C(F)(F)F)c([B-](c2c(F)c(F)c(F)c(F)c2C(F)(F)F)(c2c(F)c(F)c(F)c(F)c2C(F)(F)F)c2c(F)c(F)c(F)c(F)c2C(F)(F)F)c1F.c1ccc(OCCOCCOc2ccccc2[S+](c2ccccc2OCCOCCOc2ccccc2)c2ccccc2OCCOCCOc2ccccc2)cc1.
What is the InChIKey of tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-[2-(2-phenoxyethoxy)ethoxy]phenyl]sulfanium?
The InChIKey is OKLIEHHZHVVUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51O9S.C28BF28/c1-4-16-40(17-5-1)52-34-28-49-31-37-55-43-22-10-13-25-46(43)58(47-26-14-11-23-44(47)56-38-32-50-29-35-53-41-18-6-2-7-19-41)48-27-15-12-24-45(48)57-39-33-51-30-36-54-42-20-8-3-9-21-42;30-9-1(25(46,47)48)5(13(34)21(42)17(9)38)29(6-2(26(49,50)51)10(31)18(39)22(43)14(6)35,7-3(27(52,53)54)11(32)19(40)23(44)15(7)36)8-4(28(55,56)57)12(33)20(41)24(45)16(8)37/h1-27H,28-39H2;/q+1;-1.
What are the key properties of tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-[2-(2-phenoxyethoxy)ethoxy]phenyl]sulfanium?
tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-[2-(2-phenoxyethoxy)ethoxy]phenyl]sulfanium has a molecular weight of 1683.06 g/mol, XLogP of 18.57, 31 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-[2-(2-phenoxyethoxy)ethoxy]phenyl]sulfanium is sourced from PubChem (CID 139829883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).