16,16-dimethyl-14-(2-methylphenyl)-12,13,15-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11,13-heptaene

C23H21N3 — CID 793135

IUPAC16,16-dimethyl-14-(2-methylphenyl)-12,13,15-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11,13-heptaene
SMILESCc1ccccc1-c1nnc2n1C(C)(C)Cc1c-2ccc2ccccc12
InChIInChI=1S/C23H21N3/c1-15-8-4-6-10-17(15)21-24-25-22-19-13-12-16-9-5-7-11-18(16)20(19)14-23(2,3)26(21)22/h4-13H,14H2,1-3H3
InChIKeyIXJMWOXYQHHOSK-UHFFFAOYSA-N
MW339.44 g/mol
LogP5.36
Rot. Bonds1

About 16,16-dimethyl-14-(2-methylphenyl)-12,13,15-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11,13-heptaene

16,16-dimethyl-14-(2-methylphenyl)-12,13,15-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11,13-heptaene (PubChem CID 793135) has the molecular formula C23H21N3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 16,16-dimethyl-14-(2-methylphenyl)-12,13,15-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11,13-heptaene.

Molecular Properties

Compound Name16,16-dimethyl-14-(2-methylphenyl)-12,13,15-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11,13-heptaene
PubChem CID793135
Molecular FormulaC23H21N3
Molecular Weight339.44 g/mol
Exact Mass339.17
IUPAC Name16,16-dimethyl-14-(2-methylphenyl)-12,13,15-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11,13-heptaene
SMILESCc1ccccc1-c1nnc2n1C(C)(C)Cc1c-2ccc2ccccc12
InChIInChI=1S/C23H21N3/c1-15-8-4-6-10-17(15)21-24-25-22-19-13-12-16-9-5-7-11-18(16)20(19)14-23(2,3)26(21)22/h4-13H,14H2,1-3H3
InChIKeyIXJMWOXYQHHOSK-UHFFFAOYSA-N
XLogP5.36
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.44
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 16,16-dimethyl-14-(2-methylphenyl)-12,13,15-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11,13-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,16-dimethyl-14-(2-methylphenyl)-12,13,15-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11,13-heptaene?
The IUPAC name of 16,16-dimethyl-14-(2-methylphenyl)-12,13,15-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11,13-heptaene (CID 793135) is 16,16-dimethyl-14-(2-methylphenyl)-12,13,15-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11,13-heptaene.
What is the SMILES notation for 16,16-dimethyl-14-(2-methylphenyl)-12,13,15-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11,13-heptaene?
The canonical SMILES for 16,16-dimethyl-14-(2-methylphenyl)-12,13,15-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11,13-heptaene is Cc1ccccc1-c1nnc2n1C(C)(C)Cc1c-2ccc2ccccc12.
What is the InChIKey of 16,16-dimethyl-14-(2-methylphenyl)-12,13,15-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11,13-heptaene?
The InChIKey is IXJMWOXYQHHOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3/c1-15-8-4-6-10-17(15)21-24-25-22-19-13-12-16-9-5-7-11-18(16)20(19)14-23(2,3)26(21)22/h4-13H,14H2,1-3H3.
What are the key properties of 16,16-dimethyl-14-(2-methylphenyl)-12,13,15-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11,13-heptaene?
16,16-dimethyl-14-(2-methylphenyl)-12,13,15-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11,13-heptaene has a molecular weight of 339.44 g/mol, XLogP of 5.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16,16-dimethyl-14-(2-methylphenyl)-12,13,15-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11,13-heptaene is sourced from PubChem (CID 793135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).