(4-tert-butylphenyl)-(4-methylphenyl)iodanium;(2,4-dimethoxy-6-methylphenyl)-(4-methylphenyl)iodanium;(4-ethenylphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide;(4-methylphenyl)-(4-propan-2-ylphenyl)iodanium;bis(tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide)

C139H87B3F47I3O2 — CID 161030156

IUPAC(4-tert-butylphenyl)-(4-methylphenyl)iodanium;(2,4-dimethoxy-6-methylphenyl)-(4-methylphenyl)iodanium;(4-ethenylphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide;(4-methylphenyl)-(4-propan-2-ylphenyl)iodanium;bis(tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide)
SMILESC=Cc1c(F)c(F)c([B-](c2c(F)c(F)c(C=C)c(F)c2F)(c2c(F)c(F)c(C=C)c(F)c2F)c2c(F)c(F)c(C=C)c(F)c2F)c(F)c1F.C=Cc1c(F)c(F)c([B-](c2c(F)c(F)c(C=C)c(F)c2F)(c2c(F)c(F)c(C=C)c(F)c2F)c2c(F)c(F)c(C=C)c(F)c2F)c(F)c1F.C=Cc1ccc([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)cc1.COc1cc(C)c([I+]c2ccc(C)cc2)c(OC)c1.Cc1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.Cc1ccc([I+]c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/2C32H12BF16.C26H7BF15.C17H20I.C16H18IO2.C16H18I/c2*1-5-9-17(34)25(42)13(26(43)18(9)35)33(14-27(44)19(36)10(6-2)20(37)28(14)45,15-29(46)21(38)11(7-3)22(39)30(15)47)16-31(48)23(40)12(8-4)24(41)32(16)49;1-2-7-3-5-8(6-4-7)27(9-12(28)18(34)24(40)19(35)13(9)29,10-14(30)20(36)25(41)21(37)15(10)31)11-16(32)22(38)26(42)23(39)17(11)33;1-13-5-9-15(10-6-13)18-16-11-7-14(8-12-16)17(2,3)4;1-11-5-7-13(8-6-11)17-16-12(2)9-14(18-3)10-15(16)19-4;1-12(2)14-6-10-16(11-7-14)17-15-8-4-13(3)5-9-15/h2*5-8H,1-4H2;2-6H,1H2;5-12H,1-4H3;5-10H,1-4H3;4-12H,1-3H3/q3*-1;3*+1
InChIKeyTZMRGACRHXJEGT-UHFFFAOYSA-N
MW3095.28 g/mol
LogP24.63
Rot. Bonds30

About (4-tert-butylphenyl)-(4-methylphenyl)iodanium;(2,4-dimethoxy-6-methylphenyl)-(4-methylphenyl)iodanium;(4-ethenylphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide;(4-methylphenyl)-(4-propan-2-ylphenyl)iodanium;bis(tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide)

(4-tert-butylphenyl)-(4-methylphenyl)iodanium;(2,4-dimethoxy-6-methylphenyl)-(4-methylphenyl)iodanium;(4-ethenylphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide;(4-methylphenyl)-(4-propan-2-ylphenyl)iodanium;bis(tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide) (PubChem CID 161030156) has the molecular formula C139H87B3F47I3O2 and a molecular weight of 3095.28 g/mol. Its IUPAC name is (4-tert-butylphenyl)-(4-methylphenyl)iodanium;(2,4-dimethoxy-6-methylphenyl)-(4-methylphenyl)iodanium;(4-ethenylphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide;(4-methylphenyl)-(4-propan-2-ylphenyl)iodanium;bis(tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide).

Molecular Properties

Compound Name(4-tert-butylphenyl)-(4-methylphenyl)iodanium;(2,4-dimethoxy-6-methylphenyl)-(4-methylphenyl)iodanium;(4-ethenylphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide;(4-methylphenyl)-(4-propan-2-ylphenyl)iodanium;bis(tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide)
PubChem CID161030156
Molecular FormulaC139H87B3F47I3O2
Molecular Weight3095.28 g/mol
Exact Mass3094.34
IUPAC Name(4-tert-butylphenyl)-(4-methylphenyl)iodanium;(2,4-dimethoxy-6-methylphenyl)-(4-methylphenyl)iodanium;(4-ethenylphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide;(4-methylphenyl)-(4-propan-2-ylphenyl)iodanium;bis(tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide)
SMILESC=Cc1c(F)c(F)c([B-](c2c(F)c(F)c(C=C)c(F)c2F)(c2c(F)c(F)c(C=C)c(F)c2F)c2c(F)c(F)c(C=C)c(F)c2F)c(F)c1F.C=Cc1c(F)c(F)c([B-](c2c(F)c(F)c(C=C)c(F)c2F)(c2c(F)c(F)c(C=C)c(F)c2F)c2c(F)c(F)c(C=C)c(F)c2F)c(F)c1F.C=Cc1ccc([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)cc1.COc1cc(C)c([I+]c2ccc(C)cc2)c(OC)c1.Cc1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.Cc1ccc([I+]c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/2C32H12BF16.C26H7BF15.C17H20I.C16H18IO2.C16H18I/c2*1-5-9-17(34)25(42)13(26(43)18(9)35)33(14-27(44)19(36)10(6-2)20(37)28(14)45,15-29(46)21(38)11(7-3)22(39)30(15)47)16-31(48)23(40)12(8-4)24(41)32(16)49;1-2-7-3-5-8(6-4-7)27(9-12(28)18(34)24(40)19(35)13(9)29,10-14(30)20(36)25(41)21(37)15(10)31)11-16(32)22(38)26(42)23(39)17(11)33;1-13-5-9-15(10-6-13)18-16-11-7-14(8-12-16)17(2,3)4;1-11-5-7-13(8-6-11)17-16-12(2)9-14(18-3)10-15(16)19-4;1-12(2)14-6-10-16(11-7-14)17-15-8-4-13(3)5-9-15/h2*5-8H,1-4H2;2-6H,1H2;5-12H,1-4H3;5-10H,1-4H3;4-12H,1-3H3/q3*-1;3*+1
InChIKeyTZMRGACRHXJEGT-UHFFFAOYSA-N
XLogP24.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms194
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003095.28
LogP ≤ 524.63
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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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-(4-methylphenyl)iodanium;(2,4-dimethoxy-6-methylphenyl)-(4-methylphenyl)iodanium;(4-ethenylphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide;(4-methylphenyl)-(4-propan-2-ylphenyl)iodanium;bis(tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide)?
The IUPAC name of (4-tert-butylphenyl)-(4-methylphenyl)iodanium;(2,4-dimethoxy-6-methylphenyl)-(4-methylphenyl)iodanium;(4-ethenylphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide;(4-methylphenyl)-(4-propan-2-ylphenyl)iodanium;bis(tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide) (CID 161030156) is (4-tert-butylphenyl)-(4-methylphenyl)iodanium;(2,4-dimethoxy-6-methylphenyl)-(4-methylphenyl)iodanium;(4-ethenylphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide;(4-methylphenyl)-(4-propan-2-ylphenyl)iodanium;bis(tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide).
What is the SMILES notation for (4-tert-butylphenyl)-(4-methylphenyl)iodanium;(2,4-dimethoxy-6-methylphenyl)-(4-methylphenyl)iodanium;(4-ethenylphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide;(4-methylphenyl)-(4-propan-2-ylphenyl)iodanium;bis(tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide)?
The canonical SMILES for (4-tert-butylphenyl)-(4-methylphenyl)iodanium;(2,4-dimethoxy-6-methylphenyl)-(4-methylphenyl)iodanium;(4-ethenylphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide;(4-methylphenyl)-(4-propan-2-ylphenyl)iodanium;bis(tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide) is C=Cc1c(F)c(F)c([B-](c2c(F)c(F)c(C=C)c(F)c2F)(c2c(F)c(F)c(C=C)c(F)c2F)c2c(F)c(F)c(C=C)c(F)c2F)c(F)c1F.C=Cc1c(F)c(F)c([B-](c2c(F)c(F)c(C=C)c(F)c2F)(c2c(F)c(F)c(C=C)c(F)c2F)c2c(F)c(F)c(C=C)c(F)c2F)c(F)c1F.C=Cc1ccc([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)cc1.COc1cc(C)c([I+]c2ccc(C)cc2)c(OC)c1.Cc1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.Cc1ccc([I+]c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-(4-methylphenyl)iodanium;(2,4-dimethoxy-6-methylphenyl)-(4-methylphenyl)iodanium;(4-ethenylphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide;(4-methylphenyl)-(4-propan-2-ylphenyl)iodanium;bis(tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide)?
The InChIKey is TZMRGACRHXJEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H12BF16.C26H7BF15.C17H20I.C16H18IO2.C16H18I/c2*1-5-9-17(34)25(42)13(26(43)18(9)35)33(14-27(44)19(36)10(6-2)20(37)28(14)45,15-29(46)21(38)11(7-3)22(39)30(15)47)16-31(48)23(40)12(8-4)24(41)32(16)49;1-2-7-3-5-8(6-4-7)27(9-12(28)18(34)24(40)19(35)13(9)29,10-14(30)20(36)25(41)21(37)15(10)31)11-16(32)22(38)26(42)23(39)17(11)33;1-13-5-9-15(10-6-13)18-16-11-7-14(8-12-16)17(2,3)4;1-11-5-7-13(8-6-11)17-16-12(2)9-14(18-3)10-15(16)19-4;1-12(2)14-6-10-16(11-7-14)17-15-8-4-13(3)5-9-15/h2*5-8H,1-4H2;2-6H,1H2;5-12H,1-4H3;5-10H,1-4H3;4-12H,1-3H3/q3*-1;3*+1.
What are the key properties of (4-tert-butylphenyl)-(4-methylphenyl)iodanium;(2,4-dimethoxy-6-methylphenyl)-(4-methylphenyl)iodanium;(4-ethenylphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide;(4-methylphenyl)-(4-propan-2-ylphenyl)iodanium;bis(tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide)?
(4-tert-butylphenyl)-(4-methylphenyl)iodanium;(2,4-dimethoxy-6-methylphenyl)-(4-methylphenyl)iodanium;(4-ethenylphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide;(4-methylphenyl)-(4-propan-2-ylphenyl)iodanium;bis(tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide) has a molecular weight of 3095.28 g/mol, XLogP of 24.63, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-(4-methylphenyl)iodanium;(2,4-dimethoxy-6-methylphenyl)-(4-methylphenyl)iodanium;(4-ethenylphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide;(4-methylphenyl)-(4-propan-2-ylphenyl)iodanium;bis(tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide) is sourced from PubChem (CID 161030156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).