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

C40H16BCl2F24IS2 — CID 139729236

IUPACbis(5-chlorothiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESClc1ccc([I+]c2ccc(Cl)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.C8H4Cl2IS2/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;9-5-1-3-7(12-5)11-8-4-2-6(10)13-8/h1-12H;1-4H/q-1;+1
InChIKeyIDGCEEZFEOYPPW-UHFFFAOYSA-N
MW1225.28 g/mol
LogP12.46
Rot. Bonds6

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

bis(5-chlorothiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139729236) has the molecular formula C40H16BCl2F24IS2 and a molecular weight of 1225.28 g/mol. Its IUPAC name is bis(5-chlorothiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Namebis(5-chlorothiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139729236
Molecular FormulaC40H16BCl2F24IS2
Molecular Weight1225.28 g/mol
Exact Mass1223.88
IUPAC Namebis(5-chlorothiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESClc1ccc([I+]c2ccc(Cl)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.C8H4Cl2IS2/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;9-5-1-3-7(12-5)11-8-4-2-6(10)13-8/h1-12H;1-4H/q-1;+1
InChIKeyIDGCEEZFEOYPPW-UHFFFAOYSA-N
XLogP12.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001225.28
LogP ≤ 512.46
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-methylthiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139729247
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
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;triphenylsulfanium
CID 87498382
1-chloro-3,5-bis(trifluoromethyl)benzene
CID 2769405
bis[5-(hydroxymethyl)furan-2-yl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139729060
bis[5-(chloromethoxy)furan-2-yl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139729248
cobalt(3+);tris((1S,2S)-1,2-diphenylethane-1,2-diamine);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dichloride;dihydrate
CID 146013909
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;tris(4-tert-butylphenyl)sulfanium
CID 139960063

Frequently Asked Questions

What is the IUPAC name of bis(5-chlorothiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of bis(5-chlorothiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139729236) is bis(5-chlorothiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for bis(5-chlorothiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for bis(5-chlorothiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is Clc1ccc([I+]c2ccc(Cl)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-chlorothiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is IDGCEEZFEOYPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C8H4Cl2IS2/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;9-5-1-3-7(12-5)11-8-4-2-6(10)13-8/h1-12H;1-4H/q-1;+1.
What are the key properties of bis(5-chlorothiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
bis(5-chlorothiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1225.28 g/mol, XLogP of 12.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-chlorothiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139729236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).