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

C55H29BF24N4O — CID 139741735

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

2-[2-(3-azidophenyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139741735) has the molecular formula C55H29BF24N4O and a molecular weight of 1228.63 g/mol. Its IUPAC name is 2-[2-(3-azidophenyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 2-[2-(3-azidophenyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139741735
• Molecular Formula: C55H29BF24N4O
• Molecular Weight: 1228.63 g/mol
• Exact Mass: 1228.21
• IUPAC Name: 2-[2-(3-azidophenyl)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.[N-]=[N+]=Nc1cccc(-c2ccc3ccccc3[n+]2CC(=O)c2ccccc2)c1
• InChI: InChI=1S/C32H12BF24.C23H17N4O/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;24-26-25-20-11-6-10-19(15-20)22-14-13-17-7-4-5-12-21(17)27(22)16-23(28)18-8-2-1-3-9-18/h1-12H;1-15H,16H2/q-1;+1
• InChIKey: PGNUXKKCSKIBHX-UHFFFAOYSA-N
• XLogP: 16.83
• TPSA: 69.71 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1228.63
LogP ≤ 5	16.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-(3-azidophenyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139741735) is 2-[2-(3-azidophenyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

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

The canonical SMILES for 2-[2-(3-azidophenyl)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.[N-]=[N+]=Nc1cccc(-c2ccc3ccccc3[n+]2CC(=O)c2ccccc2)c1.

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

The InChIKey is PGNUXKKCSKIBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C23H17N4O/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;24-26-25-20-11-6-10-19(15-20)22-14-13-17-7-4-5-12-21(17)27(22)16-23(28)18-8-2-1-3-9-18/h1-12H;1-15H,16H2/q-1;+1.

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

2-[2-(3-azidophenyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1228.63 g/mol, XLogP of 16.83, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-azidophenyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139741735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).