2,4-dimethyl-18-phenyl-11,13,18-triazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene

C23H21N3 — CID 144714038

IUPAC2,4-dimethyl-18-phenyl-11,13,18-triazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene
SMILESCC12CC1(C)C1N(c3ccccc3)c3cccnc3N1c1ccccc12
InChIInChI=1S/C23H21N3/c1-22-15-23(22,2)21-25(16-9-4-3-5-10-16)19-13-8-14-24-20(19)26(21)18-12-7-6-11-17(18)22/h3-14,21H,15H2,1-2H3
InChIKeyAJHPFSCQVNBPAB-UHFFFAOYSA-N
MW339.44 g/mol
LogP5.38
Rot. Bonds1

About 2,4-dimethyl-18-phenyl-11,13,18-triazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene

2,4-dimethyl-18-phenyl-11,13,18-triazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene (PubChem CID 144714038) has the molecular formula C23H21N3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2,4-dimethyl-18-phenyl-11,13,18-triazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene.

Molecular Properties

Compound Name2,4-dimethyl-18-phenyl-11,13,18-triazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene
PubChem CID144714038
Molecular FormulaC23H21N3
Molecular Weight339.44 g/mol
Exact Mass339.17
IUPAC Name2,4-dimethyl-18-phenyl-11,13,18-triazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene
SMILESCC12CC1(C)C1N(c3ccccc3)c3cccnc3N1c1ccccc12
InChIInChI=1S/C23H21N3/c1-22-15-23(22,2)21-25(16-9-4-3-5-10-16)19-13-8-14-24-20(19)26(21)18-12-7-6-11-17(18)22/h3-14,21H,15H2,1-2H3
InChIKeyAJHPFSCQVNBPAB-UHFFFAOYSA-N
XLogP5.38
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.44
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,4-dimethyl-18-phenyl-11,13,18-triazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene with MolForge

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Related Compounds

10,10-dimethyl-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene
CID 144782319
8-ethenyl-8,9-diethyl-9-methyl-11-phenyl-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
CID 123689717
(10R)-8-fluoro-8,9,9-trimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 144724858
14-ethyl-16-methyl-12-phenyl-1,12-diazahexacyclo[11.9.0.02,11.04,9.014,16.017,22]docosa-2,4,6,8,10,17,19,21-octaene
CID 143249363
ethane;4-ethyl-2-methyl-18-(2-methylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene
CID 144936213
8,8-diethyl-11-(2-methylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
CID 123254423
10,10-dimethyl-8-(2-methylphenyl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;ethane
CID 145283629
8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
CID 138752032
8,9,9-trimethyl-11-phenyl-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 138605300
8,8-diethyl-10-methyl-12-(2-methylphenyl)-1,12,17-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13(18),14,16-hexaene
CID 123413354
8,9-diethyl-8-methyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 123285328
8,8,9,9-tetramethyl-11-phenyl-14,15-dipyridin-3-yl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 138723192

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-18-phenyl-11,13,18-triazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene?
The IUPAC name of 2,4-dimethyl-18-phenyl-11,13,18-triazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene (CID 144714038) is 2,4-dimethyl-18-phenyl-11,13,18-triazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene.
What is the SMILES notation for 2,4-dimethyl-18-phenyl-11,13,18-triazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene?
The canonical SMILES for 2,4-dimethyl-18-phenyl-11,13,18-triazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene is CC12CC1(C)C1N(c3ccccc3)c3cccnc3N1c1ccccc12.
What is the InChIKey of 2,4-dimethyl-18-phenyl-11,13,18-triazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene?
The InChIKey is AJHPFSCQVNBPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3/c1-22-15-23(22,2)21-25(16-9-4-3-5-10-16)19-13-8-14-24-20(19)26(21)18-12-7-6-11-17(18)22/h3-14,21H,15H2,1-2H3.
What are the key properties of 2,4-dimethyl-18-phenyl-11,13,18-triazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene?
2,4-dimethyl-18-phenyl-11,13,18-triazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene has a molecular weight of 339.44 g/mol, XLogP of 5.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-18-phenyl-11,13,18-triazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene is sourced from PubChem (CID 144714038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).