12-(3-ethyl-2,4,6-trimethylphenyl)-4,8-dimethyl-13-[[3-(trifluoromethyl)phenyl]methyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene

C30H33F3N4 — CID 22341348

About 12-(3-ethyl-2,4,6-trimethylphenyl)-4,8-dimethyl-13-[[3-(trifluoromethyl)phenyl]methyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene

12-(3-ethyl-2,4,6-trimethylphenyl)-4,8-dimethyl-13-[[3-(trifluoromethyl)phenyl]methyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene (PubChem CID 22341348) has the molecular formula C30H33F3N4 and a molecular weight of 506.62 g/mol. Its IUPAC name is 12-(3-ethyl-2,4,6-trimethylphenyl)-4,8-dimethyl-13-[[3-(trifluoromethyl)phenyl]methyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene.

Molecular Properties

• Compound Name: 12-(3-ethyl-2,4,6-trimethylphenyl)-4,8-dimethyl-13-[[3-(trifluoromethyl)phenyl]methyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
• PubChem CID: 22341348
• Molecular Formula: C30H33F3N4
• Molecular Weight: 506.62 g/mol
• Exact Mass: 506.27
• IUPAC Name: 12-(3-ethyl-2,4,6-trimethylphenyl)-4,8-dimethyl-13-[[3-(trifluoromethyl)phenyl]methyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
• SMILES: CCc1c(C)cc(C)c(C2CCc3c(C)nc4cc(C)nn4c3N2Cc2cccc(C(F)(F)F)c2)c1C
• InChI: InChI=1S/C30H33F3N4/c1-7-24-17(2)13-18(3)28(20(24)5)26-12-11-25-21(6)34-27-14-19(4)35-37(27)29(25)36(26)16-22-9-8-10-23(15-22)30(31,32)33/h8-10,13-15,26H,7,11-12,16H2,1-6H3
• InChIKey: ZQRLORDZZWHADX-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 33.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.62
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-(3-ethyl-2,4,6-trimethylphenyl)-4,8-dimethyl-13-[[3-(trifluoromethyl)phenyl]methyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?

The IUPAC name of 12-(3-ethyl-2,4,6-trimethylphenyl)-4,8-dimethyl-13-[[3-(trifluoromethyl)phenyl]methyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene (CID 22341348) is 12-(3-ethyl-2,4,6-trimethylphenyl)-4,8-dimethyl-13-[[3-(trifluoromethyl)phenyl]methyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene.

What is the SMILES notation for 12-(3-ethyl-2,4,6-trimethylphenyl)-4,8-dimethyl-13-[[3-(trifluoromethyl)phenyl]methyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?

The canonical SMILES for 12-(3-ethyl-2,4,6-trimethylphenyl)-4,8-dimethyl-13-[[3-(trifluoromethyl)phenyl]methyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene is CCc1c(C)cc(C)c(C2CCc3c(C)nc4cc(C)nn4c3N2Cc2cccc(C(F)(F)F)c2)c1C.

What is the InChIKey of 12-(3-ethyl-2,4,6-trimethylphenyl)-4,8-dimethyl-13-[[3-(trifluoromethyl)phenyl]methyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?

The InChIKey is ZQRLORDZZWHADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4/c1-7-24-17(2)13-18(3)28(20(24)5)26-12-11-25-21(6)34-27-14-19(4)35-37(27)29(25)36(26)16-22-9-8-10-23(15-22)30(31,32)33/h8-10,13-15,26H,7,11-12,16H2,1-6H3.

What are the key properties of 12-(3-ethyl-2,4,6-trimethylphenyl)-4,8-dimethyl-13-[[3-(trifluoromethyl)phenyl]methyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?

12-(3-ethyl-2,4,6-trimethylphenyl)-4,8-dimethyl-13-[[3-(trifluoromethyl)phenyl]methyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene has a molecular weight of 506.62 g/mol, XLogP of 7.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(3-ethyl-2,4,6-trimethylphenyl)-4,8-dimethyl-13-[[3-(trifluoromethyl)phenyl]methyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene is sourced from PubChem (CID 22341348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).