methyl-phenacyl-pyren-1-ylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C57H31BF24OS — CID 139728041

About methyl-phenacyl-pyren-1-ylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

methyl-phenacyl-pyren-1-ylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139728041) has the molecular formula C57H31BF24OS and a molecular weight of 1230.70 g/mol. Its IUPAC name is methyl-phenacyl-pyren-1-ylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: methyl-phenacyl-pyren-1-ylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139728041
• Molecular Formula: C57H31BF24OS
• Molecular Weight: 1230.70 g/mol
• Exact Mass: 1230.18
• IUPAC Name: methyl-phenacyl-pyren-1-ylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: C[S+](CC(=O)c1ccccc1)c1ccc2ccc3cccc4ccc1c2c34.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C32H12BF24.C25H19OS/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-27(16-22(26)17-6-3-2-4-7-17)23-15-13-20-11-10-18-8-5-9-19-12-14-21(23)25(20)24(18)19/h1-12H;2-15H,16H2,1H3/q-1;+1
• InChIKey: FNFJITCBURPYTO-UHFFFAOYSA-N
• XLogP: 17.29
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1230.70
LogP ≤ 5	17.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl-phenacyl-pyren-1-ylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of methyl-phenacyl-pyren-1-ylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139728041) is methyl-phenacyl-pyren-1-ylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for methyl-phenacyl-pyren-1-ylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for methyl-phenacyl-pyren-1-ylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is C[S+](CC(=O)c1ccccc1)c1ccc2ccc3cccc4ccc1c2c34.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.

What is the InChIKey of methyl-phenacyl-pyren-1-ylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is FNFJITCBURPYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C25H19OS/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-27(16-22(26)17-6-3-2-4-7-17)23-15-13-20-11-10-18-8-5-9-19-12-14-21(23)25(20)24(18)19/h1-12H;2-15H,16H2,1H3/q-1;+1.

What are the key properties of methyl-phenacyl-pyren-1-ylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

methyl-phenacyl-pyren-1-ylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1230.70 g/mol, XLogP of 17.29, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-phenacyl-pyren-1-ylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139728041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).