8,9,9-triethyl-11-(1-methyldibenzofuran-2-yl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene

C33H33N3O — CID 123628607

IUPAC8,9,9-triethyl-11-(1-methyldibenzofuran-2-yl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
SMILESCCC1c2ccccc2N2c3cccnc3N(c3ccc4oc5ccccc5c4c3C)C2C1(CC)CC
InChIInChI=1S/C33H33N3O/c1-5-24-22-13-8-10-15-26(22)35-27-16-12-20-34-31(27)36(32(35)33(24,6-2)7-3)25-18-19-29-30(21(25)4)23-14-9-11-17-28(23)37-29/h8-20,24,32H,5-7H2,1-4H3
InChIKeyQUTRDTXREGLZAR-UHFFFAOYSA-N
MW487.65 g/mol
LogP9.22
Rot. Bonds4

About 8,9,9-triethyl-11-(1-methyldibenzofuran-2-yl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene

8,9,9-triethyl-11-(1-methyldibenzofuran-2-yl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene (PubChem CID 123628607) has the molecular formula C33H33N3O and a molecular weight of 487.65 g/mol. Its IUPAC name is 8,9,9-triethyl-11-(1-methyldibenzofuran-2-yl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene.

Molecular Properties

Compound Name8,9,9-triethyl-11-(1-methyldibenzofuran-2-yl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
PubChem CID123628607
Molecular FormulaC33H33N3O
Molecular Weight487.65 g/mol
Exact Mass487.26
IUPAC Name8,9,9-triethyl-11-(1-methyldibenzofuran-2-yl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
SMILESCCC1c2ccccc2N2c3cccnc3N(c3ccc4oc5ccccc5c4c3C)C2C1(CC)CC
InChIInChI=1S/C33H33N3O/c1-5-24-22-13-8-10-15-26(22)35-27-16-12-20-34-31(27)36(32(35)33(24,6-2)7-3)25-18-19-29-30(21(25)4)23-14-9-11-17-28(23)37-29/h8-20,24,32H,5-7H2,1-4H3
InChIKeyQUTRDTXREGLZAR-UHFFFAOYSA-N
XLogP9.22
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.65
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8,9,9-triethyl-11-(1-methyldibenzofuran-2-yl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,9,9-triethyl-11-(1-methyldibenzofuran-2-yl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene?
The IUPAC name of 8,9,9-triethyl-11-(1-methyldibenzofuran-2-yl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene (CID 123628607) is 8,9,9-triethyl-11-(1-methyldibenzofuran-2-yl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene.
What is the SMILES notation for 8,9,9-triethyl-11-(1-methyldibenzofuran-2-yl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene?
The canonical SMILES for 8,9,9-triethyl-11-(1-methyldibenzofuran-2-yl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene is CCC1c2ccccc2N2c3cccnc3N(c3ccc4oc5ccccc5c4c3C)C2C1(CC)CC.
What is the InChIKey of 8,9,9-triethyl-11-(1-methyldibenzofuran-2-yl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene?
The InChIKey is QUTRDTXREGLZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O/c1-5-24-22-13-8-10-15-26(22)35-27-16-12-20-34-31(27)36(32(35)33(24,6-2)7-3)25-18-19-29-30(21(25)4)23-14-9-11-17-28(23)37-29/h8-20,24,32H,5-7H2,1-4H3.
What are the key properties of 8,9,9-triethyl-11-(1-methyldibenzofuran-2-yl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene?
8,9,9-triethyl-11-(1-methyldibenzofuran-2-yl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene has a molecular weight of 487.65 g/mol, XLogP of 9.22, 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-(1-methyldibenzofuran-2-yl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene is sourced from PubChem (CID 123628607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).