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

C28H30F3N3 — CID 123453382

IUPAC8,9,9-triethyl-11-(2-methylphenyl)-13-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
SMILESCCC1c2ccccc2N2c3nccc(C(F)(F)F)c3N(c3ccccc3C)C2C1(CC)CC
InChIInChI=1S/C28H30F3N3/c1-5-20-19-13-9-11-15-23(19)34-25-24(21(16-17-32-25)28(29,30)31)33(22-14-10-8-12-18(22)4)26(34)27(20,6-2)7-3/h8-17,20,26H,5-7H2,1-4H3
InChIKeyILMXRVIWZNGAFB-UHFFFAOYSA-N
MW465.56 g/mol
LogP8.34
Rot. Bonds4

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

8,9,9-triethyl-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 123453382) has the molecular formula C28H30F3N3 and a molecular weight of 465.56 g/mol. Its IUPAC name is 8,9,9-triethyl-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 Name8,9,9-triethyl-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 CID123453382
Molecular FormulaC28H30F3N3
Molecular Weight465.56 g/mol
Exact Mass465.24
IUPAC Name8,9,9-triethyl-11-(2-methylphenyl)-13-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
SMILESCCC1c2ccccc2N2c3nccc(C(F)(F)F)c3N(c3ccccc3C)C2C1(CC)CC
InChIInChI=1S/C28H30F3N3/c1-5-20-19-13-9-11-15-23(19)34-25-24(21(16-17-32-25)28(29,30)31)33(22-14-10-8-12-18(22)4)26(34)27(20,6-2)7-3/h8-17,20,26H,5-7H2,1-4H3
InChIKeyILMXRVIWZNGAFB-UHFFFAOYSA-N
XLogP8.34
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.56
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8,9,9-triethyl-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

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Related Compounds

CGS 12066B-parent
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4-(4-Benzylpiperazin-1-yl)pyrrolo[1,2-a]quinoxaline
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9-Methyl-4-(4-methylpiperazin-1-yl)pyrrolo[1,2-a]quinoxaline
CID 10423801
5,6-Dihydro-2-methyl-1-{2-[4-(4-methylpyridin-2-yl)piperazin-1-yl]ethyl}-4H-pyrrolo[3,2,1-ij]quinoline
CID 9929493
2-Methyl-6-(2-methylpropyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 9957761
11-Butyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 10071365
2-Methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-11-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 10253255
4-[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]pyrrolo[1,2-a]quinoxaline
CID 10546440
1-Methyl-3-{4-[2-(4-pyridin-2-yl-piperazin-1-yl)-ethyl]-cyclohexyl}-1H-indole
CID 10692505
3-[2-[4-(4-Methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 11726062
CID 17961227
CID 17961227
cis-4-[4-(2,6-Difluorophenyl)cyclohexyl]-1-(2-pyridinyl)piperazine
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Frequently Asked Questions

What is the IUPAC name of 8,9,9-triethyl-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 8,9,9-triethyl-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 123453382) is 8,9,9-triethyl-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 8,9,9-triethyl-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 8,9,9-triethyl-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 CCC1c2ccccc2N2c3nccc(C(F)(F)F)c3N(c3ccccc3C)C2C1(CC)CC.
What is the InChIKey of 8,9,9-triethyl-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 ILMXRVIWZNGAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3/c1-5-20-19-13-9-11-15-23(19)34-25-24(21(16-17-32-25)28(29,30)31)33(22-14-10-8-12-18(22)4)26(34)27(20,6-2)7-3/h8-17,20,26H,5-7H2,1-4H3.
What are the key properties of 8,9,9-triethyl-11-(2-methylphenyl)-13-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
8,9,9-triethyl-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 465.56 g/mol, XLogP of 8.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9,9-triethyl-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 123453382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).