2-[2-(anthracene-9-carbonyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C64H34BF24NO2 — CID 139742167

About 2-[2-(anthracene-9-carbonyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

2-[2-(anthracene-9-carbonyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139742167) has the molecular formula C64H34BF24NO2 and a molecular weight of 1315.74 g/mol. Its IUPAC name is 2-[2-(anthracene-9-carbonyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 2-[2-(anthracene-9-carbonyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139742167
• Molecular Formula: C64H34BF24NO2
• Molecular Weight: 1315.74 g/mol
• Exact Mass: 1315.23
• IUPAC Name: 2-[2-(anthracene-9-carbonyl)quinolin-1-ium-1-yl]-1-phenylethanone;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+]1c(C(=O)c2c3ccccc3cc3ccccc23)ccc2ccccc21)c1ccccc1
• InChI: InChI=1S/C32H12BF24.C32H22NO2/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;34-30(23-11-2-1-3-12-23)21-33-28-17-9-6-10-22(28)18-19-29(33)32(35)31-26-15-7-4-13-24(26)20-25-14-5-8-16-27(25)31/h1-12H;1-20H,21H2/q-1;+1
• InChIKey: AMNQAKVCIRPGMM-UHFFFAOYSA-N
• XLogP: 17.76
• TPSA: 38.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1315.74
LogP ≤ 5	17.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(anthracene-9-carbonyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 2-[2-(anthracene-9-carbonyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139742167) is 2-[2-(anthracene-9-carbonyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for 2-[2-(anthracene-9-carbonyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for 2-[2-(anthracene-9-carbonyl)quinolin-1-ium-1-yl]-1-phenylethanone;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+]1c(C(=O)c2c3ccccc3cc3ccccc23)ccc2ccccc21)c1ccccc1.

What is the InChIKey of 2-[2-(anthracene-9-carbonyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is AMNQAKVCIRPGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C32H22NO2/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;34-30(23-11-2-1-3-12-23)21-33-28-17-9-6-10-22(28)18-19-29(33)32(35)31-26-15-7-4-13-24(26)20-25-14-5-8-16-27(25)31/h1-12H;1-20H,21H2/q-1;+1.

What are the key properties of 2-[2-(anthracene-9-carbonyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

2-[2-(anthracene-9-carbonyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1315.74 g/mol, XLogP of 17.76, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(anthracene-9-carbonyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139742167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).