bis(4-methylphenyl)-(9-oxo-2-propan-2-ylthioxanthen-1-yl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C54H27BF20OS2 — CID 170692744

IUPACbis(4-methylphenyl)-(9-oxo-2-propan-2-ylthioxanthen-1-yl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCc1ccc([S+](c2ccc(C)cc2)c2c(C(C)C)ccc3sc4ccccc4c(=O)c23)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/C30H27OS2.C24BF20/c1-19(2)24-17-18-27-28(29(31)25-7-5-6-8-26(25)32-27)30(24)33(22-13-9-20(3)10-14-22)23-15-11-21(4)12-16-23;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/h5-19H,1-4H3;/q+1;-1
InChIKeyQXRFSTIQUVVYBX-UHFFFAOYSA-N
MW1146.71 g/mol
LogP14.10
Rot. Bonds8

About bis(4-methylphenyl)-(9-oxo-2-propan-2-ylthioxanthen-1-yl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

bis(4-methylphenyl)-(9-oxo-2-propan-2-ylthioxanthen-1-yl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 170692744) has the molecular formula C54H27BF20OS2 and a molecular weight of 1146.71 g/mol. Its IUPAC name is bis(4-methylphenyl)-(9-oxo-2-propan-2-ylthioxanthen-1-yl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Namebis(4-methylphenyl)-(9-oxo-2-propan-2-ylthioxanthen-1-yl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID170692744
Molecular FormulaC54H27BF20OS2
Molecular Weight1146.71 g/mol
Exact Mass1146.13
IUPAC Namebis(4-methylphenyl)-(9-oxo-2-propan-2-ylthioxanthen-1-yl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCc1ccc([S+](c2ccc(C)cc2)c2c(C(C)C)ccc3sc4ccccc4c(=O)c23)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/C30H27OS2.C24BF20/c1-19(2)24-17-18-27-28(29(31)25-7-5-6-8-26(25)32-27)30(24)33(22-13-9-20(3)10-14-22)23-15-11-21(4)12-16-23;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/h5-19H,1-4H3;/q+1;-1
InChIKeyQXRFSTIQUVVYBX-UHFFFAOYSA-N
XLogP14.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001146.71
LogP ≤ 514.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

propanal;1-propan-2-ylthioxanthen-9-one
CID 87995354
2-amino-1-methylthioxanthen-9-one
CID 10444372
1-propan-2-ylsulfinylthioxanthen-9-one
CID 174529471
silver;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;toluene
CID 22335858
cerium;2-propan-2-ylthioxanthen-9-one
CID 174919316
(2,3,4,5,6-pentafluorophenoxy)boronic acid;2-propan-2-ylthioxanthen-9-one
CID 175736436
1,2-dibromothioxanthen-9-one
CID 154349910
1-(9-oxothioxanthen-1-yl)sulfinylthioxanthen-9-one
CID 69121433
1-[9-oxo-2,4-di(propan-2-yl)thioxanthene-1-carbonyl]-2,4-di(propan-2-yl)thioxanthen-9-one
CID 174821538
3-fluoro-2-phenylthiochromen-4-one
CID 11097189
1,1'-biphenyl;thioxanthen-9-one
CID 159774057
2-(2,5-dimethylphenyl)sulfinylthioxanthen-9-one
CID 154642403

Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl)-(9-oxo-2-propan-2-ylthioxanthen-1-yl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of bis(4-methylphenyl)-(9-oxo-2-propan-2-ylthioxanthen-1-yl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 170692744) is bis(4-methylphenyl)-(9-oxo-2-propan-2-ylthioxanthen-1-yl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for bis(4-methylphenyl)-(9-oxo-2-propan-2-ylthioxanthen-1-yl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for bis(4-methylphenyl)-(9-oxo-2-propan-2-ylthioxanthen-1-yl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is Cc1ccc([S+](c2ccc(C)cc2)c2c(C(C)C)ccc3sc4ccccc4c(=O)c23)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)-(9-oxo-2-propan-2-ylthioxanthen-1-yl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is QXRFSTIQUVVYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27OS2.C24BF20/c1-19(2)24-17-18-27-28(29(31)25-7-5-6-8-26(25)32-27)30(24)33(22-13-9-20(3)10-14-22)23-15-11-21(4)12-16-23;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/h5-19H,1-4H3;/q+1;-1.
What are the key properties of bis(4-methylphenyl)-(9-oxo-2-propan-2-ylthioxanthen-1-yl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
bis(4-methylphenyl)-(9-oxo-2-propan-2-ylthioxanthen-1-yl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1146.71 g/mol, XLogP of 14.10, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)-(9-oxo-2-propan-2-ylthioxanthen-1-yl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 170692744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).