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

C57H31BF24N4O2 — CID 139742338

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

1-(3-azidophenyl)-2-(1-phenacylquinolin-1-ium-2-yl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139742338) has the molecular formula C57H31BF24N4O2 and a molecular weight of 1270.66 g/mol. Its IUPAC name is 1-(3-azidophenyl)-2-(1-phenacylquinolin-1-ium-2-yl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 1-(3-azidophenyl)-2-(1-phenacylquinolin-1-ium-2-yl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139742338
• Molecular Formula: C57H31BF24N4O2
• Molecular Weight: 1270.66 g/mol
• Exact Mass: 1270.22
• IUPAC Name: 1-(3-azidophenyl)-2-(1-phenacylquinolin-1-ium-2-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.[N-]=[N+]=Nc1cccc(C(=O)Cc2ccc3ccccc3[n+]2CC(=O)c2ccccc2)c1
• InChI: InChI=1S/C32H12BF24.C25H19N4O2/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;26-28-27-21-11-6-10-20(15-21)24(30)16-22-14-13-18-7-4-5-12-23(18)29(22)17-25(31)19-8-2-1-3-9-19/h1-12H;1-15H,16-17H2/q-1;+1
• InChIKey: ZXNZPGVBLXKTDI-UHFFFAOYSA-N
• XLogP: 16.59
• TPSA: 86.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1270.66
LogP ≤ 5	16.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 1-(3-azidophenyl)-2-(1-phenacylquinolin-1-ium-2-yl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 1-(3-azidophenyl)-2-(1-phenacylquinolin-1-ium-2-yl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139742338) is 1-(3-azidophenyl)-2-(1-phenacylquinolin-1-ium-2-yl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

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

The canonical SMILES for 1-(3-azidophenyl)-2-(1-phenacylquinolin-1-ium-2-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.[N-]=[N+]=Nc1cccc(C(=O)Cc2ccc3ccccc3[n+]2CC(=O)c2ccccc2)c1.

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

The InChIKey is ZXNZPGVBLXKTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C25H19N4O2/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;26-28-27-21-11-6-10-20(15-21)24(30)16-22-14-13-18-7-4-5-12-23(18)29(22)17-25(31)19-8-2-1-3-9-19/h1-12H;1-15H,16-17H2/q-1;+1.

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

1-(3-azidophenyl)-2-(1-phenacylquinolin-1-ium-2-yl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1270.66 g/mol, XLogP of 16.59, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-azidophenyl)-2-(1-phenacylquinolin-1-ium-2-yl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139742338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).