bis[5-(4-methylphenyl)thiophen-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C46H18BF20IS2 — CID 139729215

IUPACbis[5-(4-methylphenyl)thiophen-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCc1ccc(-c2ccc([I+]c3ccc(-c4ccc(C)cc4)s3)s2)cc1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C24BF20.C22H18IS2/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-15-3-7-17(8-4-15)19-11-13-21(24-19)23-22-14-12-20(25-22)18-9-5-16(2)6-10-18/h;3-14H,1-2H3/q-1;+1
InChIKeyWSMNSSUPZBUWAK-UHFFFAOYSA-N
MW1152.46 g/mol
LogP9.73
Rot. Bonds8

About bis[5-(4-methylphenyl)thiophen-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

bis[5-(4-methylphenyl)thiophen-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139729215) has the molecular formula C46H18BF20IS2 and a molecular weight of 1152.46 g/mol. Its IUPAC name is bis[5-(4-methylphenyl)thiophen-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Namebis[5-(4-methylphenyl)thiophen-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139729215
Molecular FormulaC46H18BF20IS2
Molecular Weight1152.46 g/mol
Exact Mass1151.97
IUPAC Namebis[5-(4-methylphenyl)thiophen-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCc1ccc(-c2ccc([I+]c3ccc(-c4ccc(C)cc4)s3)s2)cc1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C24BF20.C22H18IS2/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-15-3-7-17(8-4-15)19-11-13-21(24-19)23-22-14-12-20(25-22)18-9-5-16(2)6-10-18/h;3-14H,1-2H3/q-1;+1
InChIKeyWSMNSSUPZBUWAK-UHFFFAOYSA-N
XLogP9.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001152.46
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

bis(4-methylphenyl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 22035133
bis(5-bromothiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139729296
bis(5-tetracen-5-ylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139729257
bis(5-cyclohexylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139728900
silver;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;toluene
CID 22335858
bis[5-(4-anthracen-9-ylbutyl)thiophen-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139729258
(4-methylphenyl)-(5-methylthiophen-2-yl)iodanium tetrafluoroborate
CID 16726304
1-benzyl-4-(4-methylphenyl)pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139731848
dilithium;pentakis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)
CID 173034604
ruthenium(2+);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)
CID 140502353
bis(4-methylphenyl)-[5-(5-methylthiophen-2-yl)sulfanylthiophen-2-yl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 87436224
tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluorophenyl)boranuide
CID 11146777

Frequently Asked Questions

What is the IUPAC name of bis[5-(4-methylphenyl)thiophen-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of bis[5-(4-methylphenyl)thiophen-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139729215) is bis[5-(4-methylphenyl)thiophen-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for bis[5-(4-methylphenyl)thiophen-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for bis[5-(4-methylphenyl)thiophen-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is Cc1ccc(-c2ccc([I+]c3ccc(-c4ccc(C)cc4)s3)s2)cc1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of bis[5-(4-methylphenyl)thiophen-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is WSMNSSUPZBUWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C22H18IS2/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-15-3-7-17(8-4-15)19-11-13-21(24-19)23-22-14-12-20(25-22)18-9-5-16(2)6-10-18/h;3-14H,1-2H3/q-1;+1.
What are the key properties of bis[5-(4-methylphenyl)thiophen-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
bis[5-(4-methylphenyl)thiophen-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1152.46 g/mol, XLogP of 9.73, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5-(4-methylphenyl)thiophen-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139729215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).