4-tert-butyl-2-[2-[4-tert-butyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]propan-2-yl]-1-methyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridin-1-ium

C30H35F6N6+ — CID 143684422

About 4-tert-butyl-2-[2-[4-tert-butyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]propan-2-yl]-1-methyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridin-1-ium

4-tert-butyl-2-[2-[4-tert-butyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]propan-2-yl]-1-methyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridin-1-ium (PubChem CID 143684422) has the molecular formula C30H35F6N6+ and a molecular weight of 593.64 g/mol. Its IUPAC name is 4-tert-butyl-2-[2-[4-tert-butyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]propan-2-yl]-1-methyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridin-1-ium.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[2-[4-tert-butyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]propan-2-yl]-1-methyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridin-1-ium
• PubChem CID: 143684422
• Molecular Formula: C30H35F6N6+
• Molecular Weight: 593.64 g/mol
• Exact Mass: 593.28
• IUPAC Name: 4-tert-butyl-2-[2-[4-tert-butyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]propan-2-yl]-1-methyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridin-1-ium
• SMILES: C[n+]1c(-n2ccc(C(F)(F)F)n2)cc(C(C)(C)C)cc1C(C)(C)c1cc(C(C)(C)C)cc(-n2ccc(C(F)(F)F)n2)n1
• InChI: InChI=1S/C30H35F6N6/c1-26(2,3)18-14-22(37-24(16-18)41-12-10-20(38-41)29(31,32)33)28(7,8)23-15-19(27(4,5)6)17-25(40(23)9)42-13-11-21(39-42)30(34,35)36/h10-17H,1-9H3/q+1
• InChIKey: MVZZLXGSXWWJPC-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 52.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.64
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[2-[4-tert-butyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]propan-2-yl]-1-methyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridin-1-ium?

The IUPAC name of 4-tert-butyl-2-[2-[4-tert-butyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]propan-2-yl]-1-methyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridin-1-ium (CID 143684422) is 4-tert-butyl-2-[2-[4-tert-butyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]propan-2-yl]-1-methyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridin-1-ium.

What is the SMILES notation for 4-tert-butyl-2-[2-[4-tert-butyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]propan-2-yl]-1-methyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridin-1-ium?

The canonical SMILES for 4-tert-butyl-2-[2-[4-tert-butyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]propan-2-yl]-1-methyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridin-1-ium is C[n+]1c(-n2ccc(C(F)(F)F)n2)cc(C(C)(C)C)cc1C(C)(C)c1cc(C(C)(C)C)cc(-n2ccc(C(F)(F)F)n2)n1.

What is the InChIKey of 4-tert-butyl-2-[2-[4-tert-butyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]propan-2-yl]-1-methyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridin-1-ium?

The InChIKey is MVZZLXGSXWWJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F6N6/c1-26(2,3)18-14-22(37-24(16-18)41-12-10-20(38-41)29(31,32)33)28(7,8)23-15-19(27(4,5)6)17-25(40(23)9)42-13-11-21(39-42)30(34,35)36/h10-17H,1-9H3/q+1.

What are the key properties of 4-tert-butyl-2-[2-[4-tert-butyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]propan-2-yl]-1-methyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridin-1-ium?

4-tert-butyl-2-[2-[4-tert-butyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]propan-2-yl]-1-methyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridin-1-ium has a molecular weight of 593.64 g/mol, XLogP of 7.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[2-[4-tert-butyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]propan-2-yl]-1-methyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridin-1-ium is sourced from PubChem (CID 143684422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).