bis[2-(2-ethoxyethoxy)phenyl]iodanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide

C48H26BF28IO4 — CID 139829662

IUPACbis[2-(2-ethoxyethoxy)phenyl]iodanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide
SMILESCCOCCOc1ccccc1[I+]c1ccccc1OCCOCC.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
InChIInChI=1S/C28BF28.C20H26IO4/c30-9-1(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;1-3-22-13-15-24-19-11-7-5-9-17(19)21-18-10-6-8-12-20(18)25-16-14-23-4-2/h;5-12H,3-4,13-16H2,1-2H3/q-1;+1
InChIKeySBJNDOQKMUAHEV-UHFFFAOYSA-N
MW1336.39 g/mol
LogP10.01
Rot. Bonds16

About bis[2-(2-ethoxyethoxy)phenyl]iodanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide

bis[2-(2-ethoxyethoxy)phenyl]iodanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide (PubChem CID 139829662) has the molecular formula C48H26BF28IO4 and a molecular weight of 1336.39 g/mol. Its IUPAC name is bis[2-(2-ethoxyethoxy)phenyl]iodanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Namebis[2-(2-ethoxyethoxy)phenyl]iodanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide
PubChem CID139829662
Molecular FormulaC48H26BF28IO4
Molecular Weight1336.39 g/mol
Exact Mass1336.05
IUPAC Namebis[2-(2-ethoxyethoxy)phenyl]iodanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide
SMILESCCOCCOc1ccccc1[I+]c1ccccc1OCCOCC.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
InChIInChI=1S/C28BF28.C20H26IO4/c30-9-1(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;1-3-22-13-15-24-19-11-7-5-9-17(19)21-18-10-6-8-12-20(18)25-16-14-23-4-2/h;5-12H,3-4,13-16H2,1-2H3/q-1;+1
InChIKeySBJNDOQKMUAHEV-UHFFFAOYSA-N
XLogP10.01
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001336.39
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenyliodanium;tetrakis(2,3-dichloro-4,5,6-trifluorophenyl)boranuide
CID 139829997
[2-(2-ethoxyethylsulfanyl)phenyl]-phenyliodanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide
CID 139829880
tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris[2-(2-ethoxyethoxy)phenyl]selanium
CID 139829816
[2-(2-ethoxyethoxy)phenyl]-diphenylselanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139829948
bis[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis(2-chloro-3,4,5,6-tetrafluorophenyl)boranuide
CID 139829813
bis[2-(2-methoxyethoxy)phenyl]iodanium
CID 139829734
dioxido-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenoxy]borane;hexafluoroarsenic(1-);tris([2-[2-(2-phenoxyethoxy)ethoxy]phenyl]-phenyliodanium)
CID 159231704
[2-(2-ethoxyethoxy)phenyl]-trifluoroboranuide
CID 63676800
potassium [2-(2-ethoxyethoxy)phenyl]-trifluoroboranuide
CID 63676799
1-(2-ethoxyethoxy)-2-methoxybenzene
CID 57249631
tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris[2-[2-(2-phenoxyethoxy)ethoxy]phenyl]selanium
CID 139829637
[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-phenyliodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139829954

Frequently Asked Questions

What is the IUPAC name of bis[2-(2-ethoxyethoxy)phenyl]iodanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide?
The IUPAC name of bis[2-(2-ethoxyethoxy)phenyl]iodanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide (CID 139829662) is bis[2-(2-ethoxyethoxy)phenyl]iodanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for bis[2-(2-ethoxyethoxy)phenyl]iodanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for bis[2-(2-ethoxyethoxy)phenyl]iodanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide is CCOCCOc1ccccc1[I+]c1ccccc1OCCOCC.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.
What is the InChIKey of bis[2-(2-ethoxyethoxy)phenyl]iodanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide?
The InChIKey is SBJNDOQKMUAHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28BF28.C20H26IO4/c30-9-1(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;1-3-22-13-15-24-19-11-7-5-9-17(19)21-18-10-6-8-12-20(18)25-16-14-23-4-2/h;5-12H,3-4,13-16H2,1-2H3/q-1;+1.
What are the key properties of bis[2-(2-ethoxyethoxy)phenyl]iodanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide?
bis[2-(2-ethoxyethoxy)phenyl]iodanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide has a molecular weight of 1336.39 g/mol, XLogP of 10.01, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2-ethoxyethoxy)phenyl]iodanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139829662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).