15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-methyl-17-selena-13,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene

C28H28N2Se — CID 164777241

IUPAC15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-methyl-17-selena-13,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene
SMILESCc1cc(C)cc(-c2nnc(C)c3c2[se]c2c4ccc(CC(C)(C)C)cc4ccc23)c1
InChIInChI=1S/C28H28N2Se/c1-16-11-17(2)13-21(12-16)25-27-24(18(3)29-30-25)23-10-8-20-14-19(15-28(4,5)6)7-9-22(20)26(23)31-27/h7-14H,15H2,1-6H3
InChIKeyZAPQVLXJXGWJCW-UHFFFAOYSA-N
MW471.51 g/mol
LogP7.17
Rot. Bonds2

About 15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-methyl-17-selena-13,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene

15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-methyl-17-selena-13,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene (PubChem CID 164777241) has the molecular formula C28H28N2Se and a molecular weight of 471.51 g/mol. Its IUPAC name is 15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-methyl-17-selena-13,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene.

Molecular Properties

Compound Name15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-methyl-17-selena-13,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene
PubChem CID164777241
Molecular FormulaC28H28N2Se
Molecular Weight471.51 g/mol
Exact Mass472.14
IUPAC Name15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-methyl-17-selena-13,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene
SMILESCc1cc(C)cc(-c2nnc(C)c3c2[se]c2c4ccc(CC(C)(C)C)cc4ccc23)c1
InChIInChI=1S/C28H28N2Se/c1-16-11-17(2)13-21(12-16)25-27-24(18(3)29-30-25)23-10-8-20-14-19(15-28(4,5)6)7-9-22(20)26(23)31-27/h7-14H,15H2,1-6H3
InChIKeyZAPQVLXJXGWJCW-UHFFFAOYSA-N
XLogP7.17
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-methyl-17-selena-13,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-methyl-17-selena-13,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene?
The IUPAC name of 15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-methyl-17-selena-13,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene (CID 164777241) is 15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-methyl-17-selena-13,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene.
What is the SMILES notation for 15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-methyl-17-selena-13,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene?
The canonical SMILES for 15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-methyl-17-selena-13,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene is Cc1cc(C)cc(-c2nnc(C)c3c2[se]c2c4ccc(CC(C)(C)C)cc4ccc23)c1.
What is the InChIKey of 15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-methyl-17-selena-13,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene?
The InChIKey is ZAPQVLXJXGWJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2Se/c1-16-11-17(2)13-21(12-16)25-27-24(18(3)29-30-25)23-10-8-20-14-19(15-28(4,5)6)7-9-22(20)26(23)31-27/h7-14H,15H2,1-6H3.
What are the key properties of 15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-methyl-17-selena-13,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene?
15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-methyl-17-selena-13,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene has a molecular weight of 471.51 g/mol, XLogP of 7.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-methyl-17-selena-13,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene is sourced from PubChem (CID 164777241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).