2,3,4-triethyl-18-(2-methylphenyl)-14-(trifluoromethyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene

C28H29F3N4 — CID 123272291

About 2,3,4-triethyl-18-(2-methylphenyl)-14-(trifluoromethyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene

2,3,4-triethyl-18-(2-methylphenyl)-14-(trifluoromethyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene (PubChem CID 123272291) has the molecular formula C28H29F3N4 and a molecular weight of 478.56 g/mol. Its IUPAC name is 2,3,4-triethyl-18-(2-methylphenyl)-14-(trifluoromethyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene.

Molecular Properties

• Compound Name: 2,3,4-triethyl-18-(2-methylphenyl)-14-(trifluoromethyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene
• PubChem CID: 123272291
• Molecular Formula: C28H29F3N4
• Molecular Weight: 478.56 g/mol
• Exact Mass: 478.23
• IUPAC Name: 2,3,4-triethyl-18-(2-methylphenyl)-14-(trifluoromethyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene
• SMILES: CCC1C2(CC)c3ccccc3N3c4nc(C(F)(F)F)cnc4N(c4ccccc4C)C3C12CC
• InChI: InChI=1S/C28H29F3N4/c1-5-21-26(6-2)18-13-9-11-15-20(18)35-24-23(32-16-22(33-24)28(29,30)31)34(25(35)27(21,26)7-3)19-14-10-8-12-17(19)4/h8-16,21,25H,5-7H2,1-4H3
• InChIKey: KIOGHQCMJNPCTC-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.56
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,3,4-triethyl-18-(2-methylphenyl)-14-(trifluoromethyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene?

The IUPAC name of 2,3,4-triethyl-18-(2-methylphenyl)-14-(trifluoromethyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene (CID 123272291) is 2,3,4-triethyl-18-(2-methylphenyl)-14-(trifluoromethyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene.

What is the SMILES notation for 2,3,4-triethyl-18-(2-methylphenyl)-14-(trifluoromethyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene?

The canonical SMILES for 2,3,4-triethyl-18-(2-methylphenyl)-14-(trifluoromethyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene is CCC1C2(CC)c3ccccc3N3c4nc(C(F)(F)F)cnc4N(c4ccccc4C)C3C12CC.

What is the InChIKey of 2,3,4-triethyl-18-(2-methylphenyl)-14-(trifluoromethyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene?

The InChIKey is KIOGHQCMJNPCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4/c1-5-21-26(6-2)18-13-9-11-15-20(18)35-24-23(32-16-22(33-24)28(29,30)31)34(25(35)27(21,26)7-3)19-14-10-8-12-17(19)4/h8-16,21,25H,5-7H2,1-4H3.

What are the key properties of 2,3,4-triethyl-18-(2-methylphenyl)-14-(trifluoromethyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene?

2,3,4-triethyl-18-(2-methylphenyl)-14-(trifluoromethyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene has a molecular weight of 478.56 g/mol, XLogP of 7.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4-triethyl-18-(2-methylphenyl)-14-(trifluoromethyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene is sourced from PubChem (CID 123272291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).