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

C25H25F3N4 — CID 123899367

IUPAC9,9-diethyl-11-(2-methylphenyl)-14-(trifluoromethyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
SMILESCCC1(CC)Cc2ccccc2N2c3ncc(C(F)(F)F)nc3N(c3ccccc3C)C21
InChIInChI=1S/C25H25F3N4/c1-4-24(5-2)14-17-11-7-9-13-19(17)32-21-22(30-20(15-29-21)25(26,27)28)31(23(24)32)18-12-8-6-10-16(18)3/h6-13,15,23H,4-5,14H2,1-3H3
InChIKeyMTLCOTHQQBZTIZ-UHFFFAOYSA-N
MW438.50 g/mol
LogP6.78
Rot. Bonds3

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

9,9-diethyl-11-(2-methylphenyl)-14-(trifluoromethyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (PubChem CID 123899367) has the molecular formula C25H25F3N4 and a molecular weight of 438.50 g/mol. Its IUPAC name is 9,9-diethyl-11-(2-methylphenyl)-14-(trifluoromethyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene.

Molecular Properties

Compound Name9,9-diethyl-11-(2-methylphenyl)-14-(trifluoromethyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
PubChem CID123899367
Molecular FormulaC25H25F3N4
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Name9,9-diethyl-11-(2-methylphenyl)-14-(trifluoromethyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
SMILESCCC1(CC)Cc2ccccc2N2c3ncc(C(F)(F)F)nc3N(c3ccccc3C)C21
InChIInChI=1S/C25H25F3N4/c1-4-24(5-2)14-17-11-7-9-13-19(17)32-21-22(30-20(15-29-21)25(26,27)28)31(23(24)32)18-12-8-6-10-16(18)3/h6-13,15,23H,4-5,14H2,1-3H3
InChIKeyMTLCOTHQQBZTIZ-UHFFFAOYSA-N
XLogP6.78
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.50
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9,9-diethyl-11-(2-methylphenyl)-14-(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 9,9-diethyl-11-(2-methylphenyl)-14-(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 9,9-diethyl-11-(2-methylphenyl)-14-(trifluoromethyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (CID 123899367) is 9,9-diethyl-11-(2-methylphenyl)-14-(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 9,9-diethyl-11-(2-methylphenyl)-14-(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 9,9-diethyl-11-(2-methylphenyl)-14-(trifluoromethyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene is CCC1(CC)Cc2ccccc2N2c3ncc(C(F)(F)F)nc3N(c3ccccc3C)C21.
What is the InChIKey of 9,9-diethyl-11-(2-methylphenyl)-14-(trifluoromethyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The InChIKey is MTLCOTHQQBZTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4/c1-4-24(5-2)14-17-11-7-9-13-19(17)32-21-22(30-20(15-29-21)25(26,27)28)31(23(24)32)18-12-8-6-10-16(18)3/h6-13,15,23H,4-5,14H2,1-3H3.
What are the key properties of 9,9-diethyl-11-(2-methylphenyl)-14-(trifluoromethyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
9,9-diethyl-11-(2-methylphenyl)-14-(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 438.50 g/mol, XLogP of 6.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-diethyl-11-(2-methylphenyl)-14-(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 123899367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).