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

C46H28BF24N3 — CID 139732152

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

2-(3,3-dimethyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139732152) has the molecular formula C46H28BF24N3 and a molecular weight of 1089.51 g/mol. Its IUPAC name is 2-(3,3-dimethyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 2-(3,3-dimethyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139732152
• Molecular Formula: C46H28BF24N3
• Molecular Weight: 1089.51 g/mol
• Exact Mass: 1089.20
• IUPAC Name: 2-(3,3-dimethyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: CC(C)(C)C(C[n+]1ccccc1)=C(C#N)C#N.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.C14H16N3/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;1-14(2,3)13(12(9-15)10-16)11-17-7-5-4-6-8-17/h1-12H;4-8H,11H2,1-3H3/q-1;+1
• InChIKey: NVZCGYXGIYLLFU-UHFFFAOYSA-N
• XLogP: 13.58
• TPSA: 51.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1089.51
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', '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 2-(3,3-dimethyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 2-(3,3-dimethyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139732152) is 2-(3,3-dimethyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

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

The canonical SMILES for 2-(3,3-dimethyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CC(C)(C)C(C[n+]1ccccc1)=C(C#N)C#N.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 2-(3,3-dimethyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is NVZCGYXGIYLLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C14H16N3/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;1-14(2,3)13(12(9-15)10-16)11-17-7-5-4-6-8-17/h1-12H;4-8H,11H2,1-3H3/q-1;+1.

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

2-(3,3-dimethyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1089.51 g/mol, XLogP of 13.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3-dimethyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139732152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).