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

C44H26BF20IS2 — CID 139728900

IUPACbis(5-cyclohexylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESFc1c(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.c1cc(C2CCCCC2)sc1[I+]c1ccc(C2CCCCC2)s1
InChIInChI=1S/C24BF20.C20H26IS2/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;1-3-7-15(8-4-1)17-11-13-19(22-17)21-20-14-12-18(23-20)16-9-5-2-6-10-16/h;11-16H,1-10H2/q-1;+1
InChIKeyFYEJFNFBXZLZEX-UHFFFAOYSA-N
MW1136.50 g/mol
LogP9.88
Rot. Bonds8

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

bis(5-cyclohexylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139728900) has the molecular formula C44H26BF20IS2 and a molecular weight of 1136.50 g/mol. Its IUPAC name is bis(5-cyclohexylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Namebis(5-cyclohexylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139728900
Molecular FormulaC44H26BF20IS2
Molecular Weight1136.50 g/mol
Exact Mass1136.03
IUPAC Namebis(5-cyclohexylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESFc1c(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.c1cc(C2CCCCC2)sc1[I+]c1ccc(C2CCCCC2)s1
InChIInChI=1S/C24BF20.C20H26IS2/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;1-3-7-15(8-4-1)17-11-13-19(22-17)21-20-14-12-18(23-20)16-9-5-2-6-10-16/h;11-16H,1-10H2/q-1;+1
InChIKeyFYEJFNFBXZLZEX-UHFFFAOYSA-N
XLogP9.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001136.50
LogP ≤ 59.88
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 bis(5-cyclohexylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of bis(5-cyclohexylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139728900) is bis(5-cyclohexylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for bis(5-cyclohexylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for bis(5-cyclohexylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is 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.c1cc(C2CCCCC2)sc1[I+]c1ccc(C2CCCCC2)s1.
What is the InChIKey of bis(5-cyclohexylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is FYEJFNFBXZLZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C20H26IS2/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;1-3-7-15(8-4-1)17-11-13-19(22-17)21-20-14-12-18(23-20)16-9-5-2-6-10-16/h;11-16H,1-10H2/q-1;+1.
What are the key properties of bis(5-cyclohexylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
bis(5-cyclohexylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1136.50 g/mol, XLogP of 9.88, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-cyclohexylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139728900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).