8-ethenyl-8,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene

C25H23F3N4 — CID 134492149

IUPAC8-ethenyl-8,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
SMILESC=CC1(C)c2ccccc2N2c3nc(C(F)(F)F)cnc3N(c3ccccc3C)C2C1C
InChIInChI=1S/C25H23F3N4/c1-5-24(4)16(3)23-31(18-12-8-6-10-15(18)2)21-22(30-20(14-29-21)25(26,27)28)32(23)19-13-9-7-11-17(19)24/h5-14,16,23H,1H2,2-4H3
InChIKeyXYEDLXORZOAUGO-UHFFFAOYSA-N
MW436.48 g/mol
LogP6.51
Rot. Bonds2

About 8-ethenyl-8,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene

8-ethenyl-8,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (PubChem CID 134492149) has the molecular formula C25H23F3N4 and a molecular weight of 436.48 g/mol. Its IUPAC name is 8-ethenyl-8,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene.

Molecular Properties

Compound Name8-ethenyl-8,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
PubChem CID134492149
Molecular FormulaC25H23F3N4
Molecular Weight436.48 g/mol
Exact Mass436.19
IUPAC Name8-ethenyl-8,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
SMILESC=CC1(C)c2ccccc2N2c3nc(C(F)(F)F)cnc3N(c3ccccc3C)C2C1C
InChIInChI=1S/C25H23F3N4/c1-5-24(4)16(3)23-31(18-12-8-6-10-15(18)2)21-22(30-20(14-29-21)25(26,27)28)32(23)19-13-9-7-11-17(19)24/h5-14,16,23H,1H2,2-4H3
InChIKeyXYEDLXORZOAUGO-UHFFFAOYSA-N
XLogP6.51
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.48
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 8-ethenyl-8,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-ethenyl-8,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The IUPAC name of 8-ethenyl-8,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (CID 134492149) is 8-ethenyl-8,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene.
What is the SMILES notation for 8-ethenyl-8,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The canonical SMILES for 8-ethenyl-8,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene is C=CC1(C)c2ccccc2N2c3nc(C(F)(F)F)cnc3N(c3ccccc3C)C2C1C.
What is the InChIKey of 8-ethenyl-8,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The InChIKey is XYEDLXORZOAUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4/c1-5-24(4)16(3)23-31(18-12-8-6-10-15(18)2)21-22(30-20(14-29-21)25(26,27)28)32(23)19-13-9-7-11-17(19)24/h5-14,16,23H,1H2,2-4H3.
What are the key properties of 8-ethenyl-8,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
8-ethenyl-8,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene has a molecular weight of 436.48 g/mol, XLogP of 6.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethenyl-8,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene is sourced from PubChem (CID 134492149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).