1-(1-benzylpyridin-1-ium-2-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C56H46BF24NO — CID 139731840

About 1-(1-benzylpyridin-1-ium-2-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1-(1-benzylpyridin-1-ium-2-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139731840) has the molecular formula C56H46BF24NO and a molecular weight of 1215.75 g/mol. Its IUPAC name is 1-(1-benzylpyridin-1-ium-2-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 1-(1-benzylpyridin-1-ium-2-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139731840
• Molecular Formula: C56H46BF24NO
• Molecular Weight: 1215.75 g/mol
• Exact Mass: 1215.33
• IUPAC Name: 1-(1-benzylpyridin-1-ium-2-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: CCCCCCCCCCCC(=O)c1cccc[n+]1Cc1ccccc1.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.C24H34NO/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;1-2-3-4-5-6-7-8-9-13-19-24(26)23-18-14-15-20-25(23)21-22-16-11-10-12-17-22/h1-12H;10-12,14-18,20H,2-9,13,19,21H2,1H3/q-1;+1
• InChIKey: PMOUTUNDZBVRBV-UHFFFAOYSA-N
• XLogP: 17.34
• TPSA: 20.95 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 17
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1215.75
LogP ≤ 5	17.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 1-(1-benzylpyridin-1-ium-2-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 1-(1-benzylpyridin-1-ium-2-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139731840) is 1-(1-benzylpyridin-1-ium-2-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

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

The canonical SMILES for 1-(1-benzylpyridin-1-ium-2-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCCCCCCCCCCC(=O)c1cccc[n+]1Cc1ccccc1.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 1-(1-benzylpyridin-1-ium-2-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is PMOUTUNDZBVRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C24H34NO/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;1-2-3-4-5-6-7-8-9-13-19-24(26)23-18-14-15-20-25(23)21-22-16-11-10-12-17-22/h1-12H;10-12,14-18,20H,2-9,13,19,21H2,1H3/q-1;+1.

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

1-(1-benzylpyridin-1-ium-2-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1215.75 g/mol, XLogP of 17.34, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzylpyridin-1-ium-2-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139731840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).