12-(trifluoromethyl)-1,9,16-triazaoctacyclo[16.10.1.02,7.03,27.08,17.010,15.022,29.023,28]nonacosa-2,4,6,8,10(15),11,13,16,18,20,22(29),23(28),24,26-tetradecaene

C27H12F3N3 — CID 164673252

About 12-(trifluoromethyl)-1,9,16-triazaoctacyclo[16.10.1.02,7.03,27.08,17.010,15.022,29.023,28]nonacosa-2,4,6,8,10(15),11,13,16,18,20,22(29),23(28),24,26-tetradecaene

12-(trifluoromethyl)-1,9,16-triazaoctacyclo[16.10.1.02,7.03,27.08,17.010,15.022,29.023,28]nonacosa-2,4,6,8,10(15),11,13,16,18,20,22(29),23(28),24,26-tetradecaene (PubChem CID 164673252) has the molecular formula C27H12F3N3 and a molecular weight of 435.41 g/mol. Its IUPAC name is 12-(trifluoromethyl)-1,9,16-triazaoctacyclo[16.10.1.02,7.03,27.08,17.010,15.022,29.023,28]nonacosa-2,4,6,8,10(15),11,13,16,18,20,22(29),23(28),24,26-tetradecaene.

Molecular Properties

• Compound Name: 12-(trifluoromethyl)-1,9,16-triazaoctacyclo[16.10.1.02,7.03,27.08,17.010,15.022,29.023,28]nonacosa-2,4,6,8,10(15),11,13,16,18,20,22(29),23(28),24,26-tetradecaene
• PubChem CID: 164673252
• Molecular Formula: C27H12F3N3
• Molecular Weight: 435.41 g/mol
• Exact Mass: 435.10
• IUPAC Name: 12-(trifluoromethyl)-1,9,16-triazaoctacyclo[16.10.1.02,7.03,27.08,17.010,15.022,29.023,28]nonacosa-2,4,6,8,10(15),11,13,16,18,20,22(29),23(28),24,26-tetradecaene
• SMILES: FC(F)(F)c1ccc2nc3c(nc2c1)-c1cccc2c4cccc5c6cccc-3c6n(c12)c54
• InChI: InChI=1S/C27H12F3N3/c28-27(29,30)13-10-11-20-21(12-13)32-23-19-9-3-7-17-15-5-1-4-14-16-6-2-8-18(22(23)31-20)25(16)33(24(14)15)26(17)19/h1-12H
• InChIKey: OICUTLYQRDHLSC-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.41
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 12-(trifluoromethyl)-1,9,16-triazaoctacyclo[16.10.1.02,7.03,27.08,17.010,15.022,29.023,28]nonacosa-2,4,6,8,10(15),11,13,16,18,20,22(29),23(28),24,26-tetradecaene?

The IUPAC name of 12-(trifluoromethyl)-1,9,16-triazaoctacyclo[16.10.1.02,7.03,27.08,17.010,15.022,29.023,28]nonacosa-2,4,6,8,10(15),11,13,16,18,20,22(29),23(28),24,26-tetradecaene (CID 164673252) is 12-(trifluoromethyl)-1,9,16-triazaoctacyclo[16.10.1.02,7.03,27.08,17.010,15.022,29.023,28]nonacosa-2,4,6,8,10(15),11,13,16,18,20,22(29),23(28),24,26-tetradecaene.

What is the SMILES notation for 12-(trifluoromethyl)-1,9,16-triazaoctacyclo[16.10.1.02,7.03,27.08,17.010,15.022,29.023,28]nonacosa-2,4,6,8,10(15),11,13,16,18,20,22(29),23(28),24,26-tetradecaene?

The canonical SMILES for 12-(trifluoromethyl)-1,9,16-triazaoctacyclo[16.10.1.02,7.03,27.08,17.010,15.022,29.023,28]nonacosa-2,4,6,8,10(15),11,13,16,18,20,22(29),23(28),24,26-tetradecaene is FC(F)(F)c1ccc2nc3c(nc2c1)-c1cccc2c4cccc5c6cccc-3c6n(c12)c54.

What is the InChIKey of 12-(trifluoromethyl)-1,9,16-triazaoctacyclo[16.10.1.02,7.03,27.08,17.010,15.022,29.023,28]nonacosa-2,4,6,8,10(15),11,13,16,18,20,22(29),23(28),24,26-tetradecaene?

The InChIKey is OICUTLYQRDHLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H12F3N3/c28-27(29,30)13-10-11-20-21(12-13)32-23-19-9-3-7-17-15-5-1-4-14-16-6-2-8-18(22(23)31-20)25(16)33(24(14)15)26(17)19/h1-12H.

What are the key properties of 12-(trifluoromethyl)-1,9,16-triazaoctacyclo[16.10.1.02,7.03,27.08,17.010,15.022,29.023,28]nonacosa-2,4,6,8,10(15),11,13,16,18,20,22(29),23(28),24,26-tetradecaene?

12-(trifluoromethyl)-1,9,16-triazaoctacyclo[16.10.1.02,7.03,27.08,17.010,15.022,29.023,28]nonacosa-2,4,6,8,10(15),11,13,16,18,20,22(29),23(28),24,26-tetradecaene has a molecular weight of 435.41 g/mol, XLogP of 7.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(trifluoromethyl)-1,9,16-triazaoctacyclo[16.10.1.02,7.03,27.08,17.010,15.022,29.023,28]nonacosa-2,4,6,8,10(15),11,13,16,18,20,22(29),23(28),24,26-tetradecaene is sourced from PubChem (CID 164673252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).