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

C38H14BF20I — CID 22035133

IUPACbis(4-methylphenyl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCc1ccc([I+]c2ccc(C)cc2)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.C14H14I/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;1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14/h;3-10H,1-2H3/q-1;+1
InChIKeyIKQLUNDRAJOEDH-UHFFFAOYSA-N
MW988.21 g/mol
LogP6.28
Rot. Bonds6

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

bis(4-methylphenyl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 22035133) has the molecular formula C38H14BF20I and a molecular weight of 988.21 g/mol. Its IUPAC name is bis(4-methylphenyl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Namebis(4-methylphenyl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID22035133
Molecular FormulaC38H14BF20I
Molecular Weight988.21 g/mol
Exact Mass987.99
IUPAC Namebis(4-methylphenyl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCc1ccc([I+]c2ccc(C)cc2)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.C14H14I/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;1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14/h;3-10H,1-2H3/q-1;+1
InChIKeyIKQLUNDRAJOEDH-UHFFFAOYSA-N
XLogP6.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.21
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 bis(4-methylphenyl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of bis(4-methylphenyl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 22035133) is bis(4-methylphenyl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for bis(4-methylphenyl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for bis(4-methylphenyl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is Cc1ccc([I+]c2ccc(C)cc2)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(4-methylphenyl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is IKQLUNDRAJOEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C14H14I/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;1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14/h;3-10H,1-2H3/q-1;+1.
What are the key properties of bis(4-methylphenyl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
bis(4-methylphenyl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 988.21 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 22035133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).