8,9,9-triethyl-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

C27H29F3N4 — CID 123385381

IUPAC8,9,9-triethyl-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
SMILESCCC1c2ccccc2N2c3ncc(C(F)(F)F)nc3N(c3ccccc3C)C2C1(CC)CC
InChIInChI=1S/C27H29F3N4/c1-5-19-18-13-9-11-15-21(18)34-23-24(32-22(16-31-23)27(28,29)30)33(20-14-10-8-12-17(20)4)25(34)26(19,6-2)7-3/h8-16,19,25H,5-7H2,1-4H3
InChIKeyZGTVOCUMUGJCKU-UHFFFAOYSA-N
MW466.55 g/mol
LogP7.73
Rot. Bonds4

About 8,9,9-triethyl-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

8,9,9-triethyl-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 123385381) has the molecular formula C27H29F3N4 and a molecular weight of 466.55 g/mol. Its IUPAC name is 8,9,9-triethyl-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 Name8,9,9-triethyl-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 CID123385381
Molecular FormulaC27H29F3N4
Molecular Weight466.55 g/mol
Exact Mass466.23
IUPAC Name8,9,9-triethyl-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
SMILESCCC1c2ccccc2N2c3ncc(C(F)(F)F)nc3N(c3ccccc3C)C2C1(CC)CC
InChIInChI=1S/C27H29F3N4/c1-5-19-18-13-9-11-15-21(18)34-23-24(32-22(16-31-23)27(28,29)30)33(20-14-10-8-12-17(20)4)25(34)26(19,6-2)7-3/h8-16,19,25H,5-7H2,1-4H3
InChIKeyZGTVOCUMUGJCKU-UHFFFAOYSA-N
XLogP7.73
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.55
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8,9,9-triethyl-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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Related Compounds

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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
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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
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Frequently Asked Questions

What is the IUPAC name of 8,9,9-triethyl-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 8,9,9-triethyl-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 123385381) is 8,9,9-triethyl-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 8,9,9-triethyl-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 8,9,9-triethyl-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 CCC1c2ccccc2N2c3ncc(C(F)(F)F)nc3N(c3ccccc3C)C2C1(CC)CC.
What is the InChIKey of 8,9,9-triethyl-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 ZGTVOCUMUGJCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4/c1-5-19-18-13-9-11-15-21(18)34-23-24(32-22(16-31-23)27(28,29)30)33(20-14-10-8-12-17(20)4)25(34)26(19,6-2)7-3/h8-16,19,25H,5-7H2,1-4H3.
What are the key properties of 8,9,9-triethyl-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?
8,9,9-triethyl-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 466.55 g/mol, XLogP of 7.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9,9-triethyl-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 123385381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).