dimethyl 2-(3-methyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedioate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C47H32BF24NO4 — CID 139732497

About dimethyl 2-(3-methyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedioate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

dimethyl 2-(3-methyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedioate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139732497) has the molecular formula C47H32BF24NO4 and a molecular weight of 1141.54 g/mol. Its IUPAC name is dimethyl 2-(3-methyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedioate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: dimethyl 2-(3-methyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedioate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139732497
• Molecular Formula: C47H32BF24NO4
• Molecular Weight: 1141.54 g/mol
• Exact Mass: 1141.20
• IUPAC Name: dimethyl 2-(3-methyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedioate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: COC(=O)C(C(=O)OC)=C(C[n+]1ccccc1)C(C)C.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.C15H20NO4/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;1-11(2)12(10-16-8-6-5-7-9-16)13(14(17)19-3)15(18)20-4/h1-12H;5-9,11H,10H2,1-4H3/q-1;+1
• InChIKey: DURPKMOPSXAGFZ-UHFFFAOYSA-N
• XLogP: 12.49
• TPSA: 56.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1141.54
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-methyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedioate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of dimethyl 2-(3-methyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedioate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139732497) is dimethyl 2-(3-methyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedioate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for dimethyl 2-(3-methyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedioate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for dimethyl 2-(3-methyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedioate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is COC(=O)C(C(=O)OC)=C(C[n+]1ccccc1)C(C)C.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 dimethyl 2-(3-methyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedioate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is DURPKMOPSXAGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C15H20NO4/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;1-11(2)12(10-16-8-6-5-7-9-16)13(14(17)19-3)15(18)20-4/h1-12H;5-9,11H,10H2,1-4H3/q-1;+1.

What are the key properties of dimethyl 2-(3-methyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedioate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

dimethyl 2-(3-methyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedioate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1141.54 g/mol, XLogP of 12.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-(3-methyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedioate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139732497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).