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

C42H22BF24IS2 — CID 139729247

IUPACbis(5-methylthiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCc1ccc([I+]c2ccc(C)s2)s1.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
InChIInChI=1S/C32H12BF24.C10H10IS2/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;1-7-3-5-9(12-7)11-10-6-4-8(2)13-10/h1-12H;3-6H,1-2H3/q-1;+1
InChIKeyTZNPZAUVUWNCDW-UHFFFAOYSA-N
MW1184.44 g/mol
LogP11.77
Rot. Bonds6

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

bis(5-methylthiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139729247) has the molecular formula C42H22BF24IS2 and a molecular weight of 1184.44 g/mol. Its IUPAC name is bis(5-methylthiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Namebis(5-methylthiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139729247
Molecular FormulaC42H22BF24IS2
Molecular Weight1184.44 g/mol
Exact Mass1183.99
IUPAC Namebis(5-methylthiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCc1ccc([I+]c2ccc(C)s2)s1.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
InChIInChI=1S/C32H12BF24.C10H10IS2/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;1-7-3-5-9(12-7)11-10-6-4-8(2)13-10/h1-12H;3-6H,1-2H3/q-1;+1
InChIKeyTZNPZAUVUWNCDW-UHFFFAOYSA-N
XLogP11.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001184.44
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-phenoxythiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139728853
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
cobalt(3+);tris(ethane-1,2-diamine);tris(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);tetradecahydrate
CID 24938695
[3-methyl-5-(trifluoromethyl)phenyl]-triphenylboranuide
CID 158071120
bis[5-(chloromethoxy)furan-2-yl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139729248
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;triphenylsulfanium
CID 87498382
(4-methylphenyl)-(5-methylthiophen-2-yl)iodanium tetrafluoroborate
CID 16726304
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;tris(4-tert-butylphenyl)sulfanium
CID 139960063
1-phenylethylbenzene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 18783224

Frequently Asked Questions

What is the IUPAC name of bis(5-methylthiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of bis(5-methylthiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139729247) is bis(5-methylthiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for bis(5-methylthiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for bis(5-methylthiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is Cc1ccc([I+]c2ccc(C)s2)s1.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.
What is the InChIKey of bis(5-methylthiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is TZNPZAUVUWNCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C10H10IS2/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;1-7-3-5-9(12-7)11-10-6-4-8(2)13-10/h1-12H;3-6H,1-2H3/q-1;+1.
What are the key properties of bis(5-methylthiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
bis(5-methylthiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1184.44 g/mol, XLogP of 11.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methylthiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139729247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).