bis(5-phenoxythiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C52H26BF24IO2S2 — CID 139728853

IUPACbis(5-phenoxythiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.c1ccc(Oc2ccc([I+]c3ccc(Oc4ccccc4)s3)s2)cc1
InChIInChI=1S/C32H12BF24.C20H14IO2S2/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-3-7-15(8-4-1)22-19-13-11-17(24-19)21-18-12-14-20(25-18)23-16-9-5-2-6-10-16/h1-12H;1-14H/q-1;+1
InChIKeyUJCPJVIQSUUMST-UHFFFAOYSA-N
MW1340.58 g/mol
LogP14.74
Rot. Bonds10

About bis(5-phenoxythiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

bis(5-phenoxythiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139728853) has the molecular formula C52H26BF24IO2S2 and a molecular weight of 1340.58 g/mol. Its IUPAC name is bis(5-phenoxythiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Namebis(5-phenoxythiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139728853
Molecular FormulaC52H26BF24IO2S2
Molecular Weight1340.58 g/mol
Exact Mass1340.01
IUPAC Namebis(5-phenoxythiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.c1ccc(Oc2ccc([I+]c3ccc(Oc4ccccc4)s3)s2)cc1
InChIInChI=1S/C32H12BF24.C20H14IO2S2/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-3-7-15(8-4-1)22-19-13-11-17(24-19)21-18-12-14-20(25-18)23-16-9-5-2-6-10-16/h1-12H;1-14H/q-1;+1
InChIKeyUJCPJVIQSUUMST-UHFFFAOYSA-N
XLogP14.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001340.58
LogP ≤ 514.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(5-chlorothiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139729236
bis(5-methylthiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139729247
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;triphenylsulfanium
CID 87498382
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trityloxyphosphanium
CID 139748315
silver tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 24773254
bis[5-(nitromethyl)thiophen-2-yl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139728876
sodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dihydrate
CID 140670256
1-phenylethylbenzene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 18783224
cobalt(3+);tris((1S,2S)-1,2-diphenylethane-1,2-diamine);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dichloride;dihydrate
CID 146013909
bis(4-methoxyphenyl)-phenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 23132943
CID 151907169
CID 151907169
[3-methyl-5-(trifluoromethyl)phenyl]-triphenylboranuide
CID 158071120

Frequently Asked Questions

What is the IUPAC name of bis(5-phenoxythiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of bis(5-phenoxythiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139728853) is bis(5-phenoxythiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for bis(5-phenoxythiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for bis(5-phenoxythiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.c1ccc(Oc2ccc([I+]c3ccc(Oc4ccccc4)s3)s2)cc1.
What is the InChIKey of bis(5-phenoxythiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is UJCPJVIQSUUMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C20H14IO2S2/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-3-7-15(8-4-1)22-19-13-11-17(24-19)21-18-12-14-20(25-18)23-16-9-5-2-6-10-16/h1-12H;1-14H/q-1;+1.
What are the key properties of bis(5-phenoxythiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
bis(5-phenoxythiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1340.58 g/mol, XLogP of 14.74, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-phenoxythiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139728853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).