1-phenyl-2-(8-sulfanylquinolin-1-ium-1-yl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C49H26BF24NOS — CID 139741620

About 1-phenyl-2-(8-sulfanylquinolin-1-ium-1-yl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1-phenyl-2-(8-sulfanylquinolin-1-ium-1-yl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139741620) has the molecular formula C49H26BF24NOS and a molecular weight of 1143.58 g/mol. Its IUPAC name is 1-phenyl-2-(8-sulfanylquinolin-1-ium-1-yl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 1-phenyl-2-(8-sulfanylquinolin-1-ium-1-yl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139741620
• Molecular Formula: C49H26BF24NOS
• Molecular Weight: 1143.58 g/mol
• Exact Mass: 1143.14
• IUPAC Name: 1-phenyl-2-(8-sulfanylquinolin-1-ium-1-yl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: 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.O=C(C[n+]1cccc2cccc(S)c21)c1ccccc1
• InChI: InChI=1S/C32H12BF24.C17H13NOS/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;19-15(13-6-2-1-3-7-13)12-18-11-5-9-14-8-4-10-16(20)17(14)18/h1-12H;1-11H,12H2/q-1;/p+1
• InChIKey: WIZNBXUHMXKUKN-UHFFFAOYSA-O
• XLogP: 14.51
• TPSA: 20.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1143.58
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(8-sulfanylquinolin-1-ium-1-yl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 1-phenyl-2-(8-sulfanylquinolin-1-ium-1-yl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139741620) is 1-phenyl-2-(8-sulfanylquinolin-1-ium-1-yl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for 1-phenyl-2-(8-sulfanylquinolin-1-ium-1-yl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for 1-phenyl-2-(8-sulfanylquinolin-1-ium-1-yl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is 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.O=C(C[n+]1cccc2cccc(S)c21)c1ccccc1.

What is the InChIKey of 1-phenyl-2-(8-sulfanylquinolin-1-ium-1-yl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is WIZNBXUHMXKUKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H12BF24.C17H13NOS/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;19-15(13-6-2-1-3-7-13)12-18-11-5-9-14-8-4-10-16(20)17(14)18/h1-12H;1-11H,12H2/q-1;/p+1.

What are the key properties of 1-phenyl-2-(8-sulfanylquinolin-1-ium-1-yl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

1-phenyl-2-(8-sulfanylquinolin-1-ium-1-yl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1143.58 g/mol, XLogP of 14.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-2-(8-sulfanylquinolin-1-ium-1-yl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139741620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).