9,9-diethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene

C26H26F3N3 — CID 123860968

IUPAC9,9-diethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
SMILESCCC1(CC)Cc2ccccc2N2c3nc(C(F)(F)F)ccc3N(c3ccccc3C)C21
InChIInChI=1S/C26H26F3N3/c1-4-25(5-2)16-18-11-7-9-13-20(18)32-23-21(14-15-22(30-23)26(27,28)29)31(24(25)32)19-12-8-6-10-17(19)3/h6-15,24H,4-5,16H2,1-3H3
InChIKeyOXLCIPIAMRBACZ-UHFFFAOYSA-N
MW437.51 g/mol
LogP7.39
Rot. Bonds3

About 9,9-diethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene

9,9-diethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene (PubChem CID 123860968) has the molecular formula C26H26F3N3 and a molecular weight of 437.51 g/mol. Its IUPAC name is 9,9-diethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene.

Molecular Properties

Compound Name9,9-diethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
PubChem CID123860968
Molecular FormulaC26H26F3N3
Molecular Weight437.51 g/mol
Exact Mass437.21
IUPAC Name9,9-diethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
SMILESCCC1(CC)Cc2ccccc2N2c3nc(C(F)(F)F)ccc3N(c3ccccc3C)C21
InChIInChI=1S/C26H26F3N3/c1-4-25(5-2)16-18-11-7-9-13-20(18)32-23-21(14-15-22(30-23)26(27,28)29)31(24(25)32)19-12-8-6-10-17(19)3/h6-15,24H,4-5,16H2,1-3H3
InChIKeyOXLCIPIAMRBACZ-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)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,9-diethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene?
The IUPAC name of 9,9-diethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene (CID 123860968) is 9,9-diethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene.
What is the SMILES notation for 9,9-diethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene?
The canonical SMILES for 9,9-diethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene is CCC1(CC)Cc2ccccc2N2c3nc(C(F)(F)F)ccc3N(c3ccccc3C)C21.
What is the InChIKey of 9,9-diethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene?
The InChIKey is OXLCIPIAMRBACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3/c1-4-25(5-2)16-18-11-7-9-13-20(18)32-23-21(14-15-22(30-23)26(27,28)29)31(24(25)32)19-12-8-6-10-17(19)3/h6-15,24H,4-5,16H2,1-3H3.
What are the key properties of 9,9-diethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene?
9,9-diethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-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)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene is sourced from PubChem (CID 123860968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).