4-(5-tert-butyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethyl-9-(trifluoromethyl)benzo[f]isoquinolin-3-ium

C28H29F3N+ — CID 160553551

About 4-(5-tert-butyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethyl-9-(trifluoromethyl)benzo[f]isoquinolin-3-ium

4-(5-tert-butyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethyl-9-(trifluoromethyl)benzo[f]isoquinolin-3-ium (PubChem CID 160553551) has the molecular formula C28H29F3N+ and a molecular weight of 437.55 g/mol. Its IUPAC name is 4-(5-tert-butyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethyl-9-(trifluoromethyl)benzo[f]isoquinolin-3-ium.

Molecular Properties

• Compound Name: 4-(5-tert-butyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethyl-9-(trifluoromethyl)benzo[f]isoquinolin-3-ium
• PubChem CID: 160553551
• Molecular Formula: C28H29F3N+
• Molecular Weight: 437.55 g/mol
• Exact Mass: 437.23
• IUPAC Name: 4-(5-tert-butyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethyl-9-(trifluoromethyl)benzo[f]isoquinolin-3-ium
• SMILES: [2H]c1c(C)[n+](C)c(-c2cc(C(C)(C)C)cc(C)c2C)c2ccc3ccc(C(F)(F)F)cc3c12
• InChI: InChI=1S/C28H29F3N/c1-16-12-21(27(4,5)6)15-23(18(16)3)26-22-11-9-19-8-10-20(28(29,30)31)14-24(19)25(22)13-17(2)32(26)7/h8-15H,1-7H3/q+1/i13D
• InChIKey: QHJZNIRYQNSNIE-YSOHJTORSA-N
• XLogP: 7.73
• TPSA: 3.88 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.55
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethyl-9-(trifluoromethyl)benzo[f]isoquinolin-3-ium?

The IUPAC name of 4-(5-tert-butyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethyl-9-(trifluoromethyl)benzo[f]isoquinolin-3-ium (CID 160553551) is 4-(5-tert-butyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethyl-9-(trifluoromethyl)benzo[f]isoquinolin-3-ium.

What is the SMILES notation for 4-(5-tert-butyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethyl-9-(trifluoromethyl)benzo[f]isoquinolin-3-ium?

The canonical SMILES for 4-(5-tert-butyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethyl-9-(trifluoromethyl)benzo[f]isoquinolin-3-ium is [2H]c1c(C)[n+](C)c(-c2cc(C(C)(C)C)cc(C)c2C)c2ccc3ccc(C(F)(F)F)cc3c12.

What is the InChIKey of 4-(5-tert-butyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethyl-9-(trifluoromethyl)benzo[f]isoquinolin-3-ium?

The InChIKey is QHJZNIRYQNSNIE-YSOHJTORSA-N. The full InChI is InChI=1S/C28H29F3N/c1-16-12-21(27(4,5)6)15-23(18(16)3)26-22-11-9-19-8-10-20(28(29,30)31)14-24(19)25(22)13-17(2)32(26)7/h8-15H,1-7H3/q+1/i13D.

What are the key properties of 4-(5-tert-butyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethyl-9-(trifluoromethyl)benzo[f]isoquinolin-3-ium?

4-(5-tert-butyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethyl-9-(trifluoromethyl)benzo[f]isoquinolin-3-ium has a molecular weight of 437.55 g/mol, XLogP of 7.73, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-tert-butyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethyl-9-(trifluoromethyl)benzo[f]isoquinolin-3-ium is sourced from PubChem (CID 160553551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).