2-[1-oxo-1-phenyl-3-(1,3-thiazol-3-ium-3-yl)propan-2-ylidene]propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C47H22BF24N3OS — CID 139746082

About 2-[1-oxo-1-phenyl-3-(1,3-thiazol-3-ium-3-yl)propan-2-ylidene]propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

2-[1-oxo-1-phenyl-3-(1,3-thiazol-3-ium-3-yl)propan-2-ylidene]propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139746082) has the molecular formula C47H22BF24N3OS and a molecular weight of 1143.54 g/mol. Its IUPAC name is 2-[1-oxo-1-phenyl-3-(1,3-thiazol-3-ium-3-yl)propan-2-ylidene]propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 2-[1-oxo-1-phenyl-3-(1,3-thiazol-3-ium-3-yl)propan-2-ylidene]propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139746082
• Molecular Formula: C47H22BF24N3OS
• Molecular Weight: 1143.54 g/mol
• Exact Mass: 1143.12
• IUPAC Name: 2-[1-oxo-1-phenyl-3-(1,3-thiazol-3-ium-3-yl)propan-2-ylidene]propanedinitrile;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#CC(C#N)=C(C[n+]1ccsc1)C(=O)c1ccccc1
• InChI: InChI=1S/C32H12BF24.C15H10N3OS/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;16-8-13(9-17)14(10-18-6-7-20-11-18)15(19)12-4-2-1-3-5-12/h1-12H;1-7,11H,10H2/q-1;+1
• InChIKey: UEXQNOSIVWWJTR-UHFFFAOYSA-N
• XLogP: 13.48
• TPSA: 68.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1143.54
LogP ≤ 5	13.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-oxo-1-phenyl-3-(1,3-thiazol-3-ium-3-yl)propan-2-ylidene]propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 2-[1-oxo-1-phenyl-3-(1,3-thiazol-3-ium-3-yl)propan-2-ylidene]propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139746082) is 2-[1-oxo-1-phenyl-3-(1,3-thiazol-3-ium-3-yl)propan-2-ylidene]propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for 2-[1-oxo-1-phenyl-3-(1,3-thiazol-3-ium-3-yl)propan-2-ylidene]propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for 2-[1-oxo-1-phenyl-3-(1,3-thiazol-3-ium-3-yl)propan-2-ylidene]propanedinitrile;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#CC(C#N)=C(C[n+]1ccsc1)C(=O)c1ccccc1.

What is the InChIKey of 2-[1-oxo-1-phenyl-3-(1,3-thiazol-3-ium-3-yl)propan-2-ylidene]propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is UEXQNOSIVWWJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C15H10N3OS/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;16-8-13(9-17)14(10-18-6-7-20-11-18)15(19)12-4-2-1-3-5-12/h1-12H;1-7,11H,10H2/q-1;+1.

What are the key properties of 2-[1-oxo-1-phenyl-3-(1,3-thiazol-3-ium-3-yl)propan-2-ylidene]propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

2-[1-oxo-1-phenyl-3-(1,3-thiazol-3-ium-3-yl)propan-2-ylidene]propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1143.54 g/mol, XLogP of 13.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-oxo-1-phenyl-3-(1,3-thiazol-3-ium-3-yl)propan-2-ylidene]propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139746082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).