2-[2-[(4-methylphenyl)methyl]quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C57H34BF24NO — CID 139742048

About 2-[2-[(4-methylphenyl)methyl]quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

2-[2-[(4-methylphenyl)methyl]quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139742048) has the molecular formula C57H34BF24NO and a molecular weight of 1215.67 g/mol. Its IUPAC name is 2-[2-[(4-methylphenyl)methyl]quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 2-[2-[(4-methylphenyl)methyl]quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139742048
• Molecular Formula: C57H34BF24NO
• Molecular Weight: 1215.67 g/mol
• Exact Mass: 1215.24
• IUPAC Name: 2-[2-[(4-methylphenyl)methyl]quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: Cc1ccc(Cc2ccc3ccccc3[n+]2CC(=O)c2ccccc2)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.C25H22NO/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;1-19-11-13-20(14-12-19)17-23-16-15-21-7-5-6-10-24(21)26(23)18-25(27)22-8-3-2-4-9-22/h1-12H;2-16H,17-18H2,1H3/q-1;+1
• InChIKey: AQVWCRLXBJHUIB-UHFFFAOYSA-N
• XLogP: 16.12
• TPSA: 20.95 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1215.67
LogP ≤ 5	16.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methylphenyl)methyl]quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 2-[2-[(4-methylphenyl)methyl]quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139742048) is 2-[2-[(4-methylphenyl)methyl]quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for 2-[2-[(4-methylphenyl)methyl]quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for 2-[2-[(4-methylphenyl)methyl]quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is Cc1ccc(Cc2ccc3ccccc3[n+]2CC(=O)c2ccccc2)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 2-[2-[(4-methylphenyl)methyl]quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is AQVWCRLXBJHUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C25H22NO/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;1-19-11-13-20(14-12-19)17-23-16-15-21-7-5-6-10-24(21)26(23)18-25(27)22-8-3-2-4-9-22/h1-12H;2-16H,17-18H2,1H3/q-1;+1.

What are the key properties of 2-[2-[(4-methylphenyl)methyl]quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

2-[2-[(4-methylphenyl)methyl]quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1215.67 g/mol, XLogP of 16.12, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-methylphenyl)methyl]quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139742048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).