9,9-diethyl-11-(2-methylphenyl)-13-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene

C26H26F3N3 — CID 123334545

IUPAC9,9-diethyl-11-(2-methylphenyl)-13-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
SMILESCCC1(CC)Cc2ccccc2N2c3nccc(C(F)(F)F)c3N(c3ccccc3C)C21
InChIInChI=1S/C26H26F3N3/c1-4-25(5-2)16-18-11-7-9-13-21(18)32-23-22(19(14-15-30-23)26(27,28)29)31(24(25)32)20-12-8-6-10-17(20)3/h6-15,24H,4-5,16H2,1-3H3
InChIKeyRNTKDJWIZOGGOB-UHFFFAOYSA-N
MW437.51 g/mol
LogP7.39
Rot. Bonds3

About 9,9-diethyl-11-(2-methylphenyl)-13-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene

9,9-diethyl-11-(2-methylphenyl)-13-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (PubChem CID 123334545) has the molecular formula C26H26F3N3 and a molecular weight of 437.51 g/mol. Its IUPAC name is 9,9-diethyl-11-(2-methylphenyl)-13-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene.

Molecular Properties

Compound Name9,9-diethyl-11-(2-methylphenyl)-13-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
PubChem CID123334545
Molecular FormulaC26H26F3N3
Molecular Weight437.51 g/mol
Exact Mass437.21
IUPAC Name9,9-diethyl-11-(2-methylphenyl)-13-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
SMILESCCC1(CC)Cc2ccccc2N2c3nccc(C(F)(F)F)c3N(c3ccccc3C)C21
InChIInChI=1S/C26H26F3N3/c1-4-25(5-2)16-18-11-7-9-13-21(18)32-23-22(19(14-15-30-23)26(27,28)29)31(24(25)32)20-12-8-6-10-17(20)3/h6-15,24H,4-5,16H2,1-3H3
InChIKeyRNTKDJWIZOGGOB-UHFFFAOYSA-N
XLogP7.39
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.51
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9,9-diethyl-11-(2-methylphenyl)-13-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9,9-diethyl-11-(2-methylphenyl)-13-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The IUPAC name of 9,9-diethyl-11-(2-methylphenyl)-13-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (CID 123334545) is 9,9-diethyl-11-(2-methylphenyl)-13-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene.
What is the SMILES notation for 9,9-diethyl-11-(2-methylphenyl)-13-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The canonical SMILES for 9,9-diethyl-11-(2-methylphenyl)-13-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene is CCC1(CC)Cc2ccccc2N2c3nccc(C(F)(F)F)c3N(c3ccccc3C)C21.
What is the InChIKey of 9,9-diethyl-11-(2-methylphenyl)-13-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The InChIKey is RNTKDJWIZOGGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3/c1-4-25(5-2)16-18-11-7-9-13-21(18)32-23-22(19(14-15-30-23)26(27,28)29)31(24(25)32)20-12-8-6-10-17(20)3/h6-15,24H,4-5,16H2,1-3H3.
What are the key properties of 9,9-diethyl-11-(2-methylphenyl)-13-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
9,9-diethyl-11-(2-methylphenyl)-13-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene has a molecular weight of 437.51 g/mol, XLogP of 7.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-diethyl-11-(2-methylphenyl)-13-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene is sourced from PubChem (CID 123334545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).