dimethyl-[2-(4-octadecylphenyl)-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C60H61BF24OS — CID 139728047

About dimethyl-[2-(4-octadecylphenyl)-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

dimethyl-[2-(4-octadecylphenyl)-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139728047) has the molecular formula C60H61BF24OS and a molecular weight of 1296.98 g/mol. Its IUPAC name is dimethyl-[2-(4-octadecylphenyl)-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: dimethyl-[2-(4-octadecylphenyl)-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139728047
• Molecular Formula: C60H61BF24OS
• Molecular Weight: 1296.98 g/mol
• Exact Mass: 1296.42
• IUPAC Name: dimethyl-[2-(4-octadecylphenyl)-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: CCCCCCCCCCCCCCCCCCc1ccc(C(=O)C[S+](C)C)cc1.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.C28H49OS/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;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-21-23-27(24-22-26)28(29)25-30(2)3/h1-12H;21-24H,4-20,25H2,1-3H3/q-1;+1
• InChIKey: BVWBFJWWFZIWBB-UHFFFAOYSA-N
• XLogP: 19.77
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 24
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1296.98
LogP ≤ 5	19.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(4-octadecylphenyl)-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of dimethyl-[2-(4-octadecylphenyl)-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139728047) is dimethyl-[2-(4-octadecylphenyl)-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for dimethyl-[2-(4-octadecylphenyl)-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for dimethyl-[2-(4-octadecylphenyl)-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCCCCCCCCCCCCCCCCCc1ccc(C(=O)C[S+](C)C)cc1.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 dimethyl-[2-(4-octadecylphenyl)-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is BVWBFJWWFZIWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C28H49OS/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;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-21-23-27(24-22-26)28(29)25-30(2)3/h1-12H;21-24H,4-20,25H2,1-3H3/q-1;+1.

What are the key properties of dimethyl-[2-(4-octadecylphenyl)-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

dimethyl-[2-(4-octadecylphenyl)-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1296.98 g/mol, XLogP of 19.77, 24 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[2-(4-octadecylphenyl)-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139728047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).