bis[5-(4-anthracen-9-ylbutyl)thiophen-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C68H38BF20IS2 — CID 139729258

IUPACbis[5-(4-anthracen-9-ylbutyl)thiophen-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.c1ccc2c(CCCCc3ccc([I+]c4ccc(CCCCc5c6ccccc6cc6ccccc56)s4)s3)c3ccccc3cc2c1
InChIInChI=1S/C44H38IS2.C24BF20/c1-7-19-37-31(13-1)29-32-14-2-8-20-38(32)41(37)23-11-5-17-35-25-27-43(46-35)45-44-28-26-36(47-44)18-6-12-24-42-39-21-9-3-15-33(39)30-34-16-4-10-22-40(34)42;26-5-1(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/h1-4,7-10,13-16,19-22,25-30H,5-6,11-12,17-18,23-24H2;/q+1;-1
InChIKeyKLZWQSLQQSCDQE-UHFFFAOYSA-N
MW1436.86 g/mol
LogP15.53
Rot. Bonds16

About bis[5-(4-anthracen-9-ylbutyl)thiophen-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

bis[5-(4-anthracen-9-ylbutyl)thiophen-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139729258) has the molecular formula C68H38BF20IS2 and a molecular weight of 1436.86 g/mol. Its IUPAC name is bis[5-(4-anthracen-9-ylbutyl)thiophen-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Namebis[5-(4-anthracen-9-ylbutyl)thiophen-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139729258
Molecular FormulaC68H38BF20IS2
Molecular Weight1436.86 g/mol
Exact Mass1436.12
IUPAC Namebis[5-(4-anthracen-9-ylbutyl)thiophen-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.c1ccc2c(CCCCc3ccc([I+]c4ccc(CCCCc5c6ccccc6cc6ccccc56)s4)s3)c3ccccc3cc2c1
InChIInChI=1S/C44H38IS2.C24BF20/c1-7-19-37-31(13-1)29-32-14-2-8-20-38(32)41(37)23-11-5-17-35-25-27-43(46-35)45-44-28-26-36(47-44)18-6-12-24-42-39-21-9-3-15-33(39)30-34-16-4-10-22-40(34)42;26-5-1(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/h1-4,7-10,13-16,19-22,25-30H,5-6,11-12,17-18,23-24H2;/q+1;-1
InChIKeyKLZWQSLQQSCDQE-UHFFFAOYSA-N
XLogP15.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001436.86
LogP ≤ 515.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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(5-octylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139728987
bis(5-tetracen-5-ylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139729257
anthracen-9-ylmethyl(dimethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139727455
bis(5-bromothiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139729296
tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;triphenyl(tetracen-5-ylmethyl)phosphanium
CID 139734655
4-anthracen-9-ylbutylphosphane
CID 155025786
3-anthracen-9-ylpropylphosphane
CID 155025823
methyl(naphthalen-1-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 87832669
3-anthracen-9-ylpropyl(diphenyl)sulfanium
CID 19782939
bis(5-cyclohexylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139728900
1-(pentacen-6-ylmethyl)quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139741649
2-anthracen-9-yl-1-benzylpyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139731174

Frequently Asked Questions

What is the IUPAC name of bis[5-(4-anthracen-9-ylbutyl)thiophen-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of bis[5-(4-anthracen-9-ylbutyl)thiophen-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139729258) is bis[5-(4-anthracen-9-ylbutyl)thiophen-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for bis[5-(4-anthracen-9-ylbutyl)thiophen-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for bis[5-(4-anthracen-9-ylbutyl)thiophen-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.c1ccc2c(CCCCc3ccc([I+]c4ccc(CCCCc5c6ccccc6cc6ccccc56)s4)s3)c3ccccc3cc2c1.
What is the InChIKey of bis[5-(4-anthracen-9-ylbutyl)thiophen-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is KLZWQSLQQSCDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38IS2.C24BF20/c1-7-19-37-31(13-1)29-32-14-2-8-20-38(32)41(37)23-11-5-17-35-25-27-43(46-35)45-44-28-26-36(47-44)18-6-12-24-42-39-21-9-3-15-33(39)30-34-16-4-10-22-40(34)42;26-5-1(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/h1-4,7-10,13-16,19-22,25-30H,5-6,11-12,17-18,23-24H2;/q+1;-1.
What are the key properties of bis[5-(4-anthracen-9-ylbutyl)thiophen-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
bis[5-(4-anthracen-9-ylbutyl)thiophen-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1436.86 g/mol, XLogP of 15.53, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5-(4-anthracen-9-ylbutyl)thiophen-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139729258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).