2,3,4-triethyl-18-(2-methylphenyl)-16-(trifluoromethyl)-11,18-diazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene

C30H31F3N2 — CID 123920864

IUPAC2,3,4-triethyl-18-(2-methylphenyl)-16-(trifluoromethyl)-11,18-diazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene
SMILESCCC1C2(CC)c3ccccc3N3c4cccc(C(F)(F)F)c4N(c4ccccc4C)C3C12CC
InChIInChI=1S/C30H31F3N2/c1-5-25-28(6-2)20-14-9-11-17-23(20)34-24-18-12-15-21(30(31,32)33)26(24)35(27(34)29(25,28)7-3)22-16-10-8-13-19(22)4/h8-18,25,27H,5-7H2,1-4H3
InChIKeyUDRWSVIHLHVAJF-UHFFFAOYSA-N
MW476.59 g/mol
LogP8.73
Rot. Bonds4

About 2,3,4-triethyl-18-(2-methylphenyl)-16-(trifluoromethyl)-11,18-diazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene

2,3,4-triethyl-18-(2-methylphenyl)-16-(trifluoromethyl)-11,18-diazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene (PubChem CID 123920864) has the molecular formula C30H31F3N2 and a molecular weight of 476.59 g/mol. Its IUPAC name is 2,3,4-triethyl-18-(2-methylphenyl)-16-(trifluoromethyl)-11,18-diazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene.

Molecular Properties

Compound Name2,3,4-triethyl-18-(2-methylphenyl)-16-(trifluoromethyl)-11,18-diazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene
PubChem CID123920864
Molecular FormulaC30H31F3N2
Molecular Weight476.59 g/mol
Exact Mass476.24
IUPAC Name2,3,4-triethyl-18-(2-methylphenyl)-16-(trifluoromethyl)-11,18-diazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene
SMILESCCC1C2(CC)c3ccccc3N3c4cccc(C(F)(F)F)c4N(c4ccccc4C)C3C12CC
InChIInChI=1S/C30H31F3N2/c1-5-25-28(6-2)20-14-9-11-17-23(20)34-24-18-12-15-21(30(31,32)33)26(24)35(27(34)29(25,28)7-3)22-16-10-8-13-19(22)4/h8-18,25,27H,5-7H2,1-4H3
InChIKeyUDRWSVIHLHVAJF-UHFFFAOYSA-N
XLogP8.73
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.59
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,3,4-triethyl-18-(2-methylphenyl)-16-(trifluoromethyl)-11,18-diazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-triethyl-18-(2-methylphenyl)-16-(trifluoromethyl)-11,18-diazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene?
The IUPAC name of 2,3,4-triethyl-18-(2-methylphenyl)-16-(trifluoromethyl)-11,18-diazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene (CID 123920864) is 2,3,4-triethyl-18-(2-methylphenyl)-16-(trifluoromethyl)-11,18-diazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene.
What is the SMILES notation for 2,3,4-triethyl-18-(2-methylphenyl)-16-(trifluoromethyl)-11,18-diazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene?
The canonical SMILES for 2,3,4-triethyl-18-(2-methylphenyl)-16-(trifluoromethyl)-11,18-diazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene is CCC1C2(CC)c3ccccc3N3c4cccc(C(F)(F)F)c4N(c4ccccc4C)C3C12CC.
What is the InChIKey of 2,3,4-triethyl-18-(2-methylphenyl)-16-(trifluoromethyl)-11,18-diazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene?
The InChIKey is UDRWSVIHLHVAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N2/c1-5-25-28(6-2)20-14-9-11-17-23(20)34-24-18-12-15-21(30(31,32)33)26(24)35(27(34)29(25,28)7-3)22-16-10-8-13-19(22)4/h8-18,25,27H,5-7H2,1-4H3.
What are the key properties of 2,3,4-triethyl-18-(2-methylphenyl)-16-(trifluoromethyl)-11,18-diazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene?
2,3,4-triethyl-18-(2-methylphenyl)-16-(trifluoromethyl)-11,18-diazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene has a molecular weight of 476.59 g/mol, XLogP of 8.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-triethyl-18-(2-methylphenyl)-16-(trifluoromethyl)-11,18-diazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene is sourced from PubChem (CID 123920864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).