bis(4-methylphenyl)-[5-(5-methylthiophen-2-yl)sulfanylthiophen-2-yl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C47H21BF20S4 — CID 87436224

IUPACbis(4-methylphenyl)-[5-(5-methylthiophen-2-yl)sulfanylthiophen-2-yl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCc1ccc([S+](c2ccc(C)cc2)c2ccc(Sc3ccc(C)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.C23H21S4/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;1-16-4-9-19(10-5-16)27(20-11-6-17(2)7-12-20)23-15-14-22(26-23)25-21-13-8-18(3)24-21/h;4-15H,1-3H3/q-1;+1
InChIKeyYNHIPQNHSQFDLC-UHFFFAOYSA-N
MW1104.72 g/mol
LogP13.83
Rot. Bonds9

About bis(4-methylphenyl)-[5-(5-methylthiophen-2-yl)sulfanylthiophen-2-yl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

bis(4-methylphenyl)-[5-(5-methylthiophen-2-yl)sulfanylthiophen-2-yl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 87436224) has the molecular formula C47H21BF20S4 and a molecular weight of 1104.72 g/mol. Its IUPAC name is bis(4-methylphenyl)-[5-(5-methylthiophen-2-yl)sulfanylthiophen-2-yl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Namebis(4-methylphenyl)-[5-(5-methylthiophen-2-yl)sulfanylthiophen-2-yl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID87436224
Molecular FormulaC47H21BF20S4
Molecular Weight1104.72 g/mol
Exact Mass1104.03
IUPAC Namebis(4-methylphenyl)-[5-(5-methylthiophen-2-yl)sulfanylthiophen-2-yl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCc1ccc([S+](c2ccc(C)cc2)c2ccc(Sc3ccc(C)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.C23H21S4/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;1-16-4-9-19(10-5-16)27(20-11-6-17(2)7-12-20)23-15-14-22(26-23)25-21-13-8-18(3)24-21/h;4-15H,1-3H3/q-1;+1
InChIKeyYNHIPQNHSQFDLC-UHFFFAOYSA-N
XLogP13.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001104.72
LogP ≤ 513.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', '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'}

Analyze bis(4-methylphenyl)-[5-(5-methylthiophen-2-yl)sulfanylthiophen-2-yl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl)-[5-(5-methylthiophen-2-yl)sulfanylthiophen-2-yl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of bis(4-methylphenyl)-[5-(5-methylthiophen-2-yl)sulfanylthiophen-2-yl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 87436224) is bis(4-methylphenyl)-[5-(5-methylthiophen-2-yl)sulfanylthiophen-2-yl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for bis(4-methylphenyl)-[5-(5-methylthiophen-2-yl)sulfanylthiophen-2-yl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for bis(4-methylphenyl)-[5-(5-methylthiophen-2-yl)sulfanylthiophen-2-yl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is Cc1ccc([S+](c2ccc(C)cc2)c2ccc(Sc3ccc(C)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(4-methylphenyl)-[5-(5-methylthiophen-2-yl)sulfanylthiophen-2-yl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is YNHIPQNHSQFDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C23H21S4/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;1-16-4-9-19(10-5-16)27(20-11-6-17(2)7-12-20)23-15-14-22(26-23)25-21-13-8-18(3)24-21/h;4-15H,1-3H3/q-1;+1.
What are the key properties of bis(4-methylphenyl)-[5-(5-methylthiophen-2-yl)sulfanylthiophen-2-yl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
bis(4-methylphenyl)-[5-(5-methylthiophen-2-yl)sulfanylthiophen-2-yl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1104.72 g/mol, XLogP of 13.83, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)-[5-(5-methylthiophen-2-yl)sulfanylthiophen-2-yl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 87436224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).