8-(3-dibenzoselenophen-2-ylphenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C32H19N3Se — CID 153440489

About 8-(3-dibenzoselenophen-2-ylphenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

8-(3-dibenzoselenophen-2-ylphenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 153440489) has the molecular formula C32H19N3Se and a molecular weight of 524.49 g/mol. Its IUPAC name is 8-(3-dibenzoselenophen-2-ylphenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

• Compound Name: 8-(3-dibenzoselenophen-2-ylphenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• PubChem CID: 153440489
• Molecular Formula: C32H19N3Se
• Molecular Weight: 524.49 g/mol
• Exact Mass: 525.07
• IUPAC Name: 8-(3-dibenzoselenophen-2-ylphenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• SMILES: c1cc(-c2ccc3[se]c4ccccc4c3c2)cc(-c2nc3c(nc4ccccn43)c3ccccc23)c1
• InChI: InChI=1S/C32H19N3Se/c1-2-12-25-24(11-1)30(34-32-31(25)33-29-14-5-6-17-35(29)32)22-9-7-8-20(18-22)21-15-16-28-26(19-21)23-10-3-4-13-27(23)36-28/h1-19H
• InChIKey: DIWVNNYUCYHUDG-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.49
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(3-dibenzoselenophen-2-ylphenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The IUPAC name of 8-(3-dibenzoselenophen-2-ylphenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 153440489) is 8-(3-dibenzoselenophen-2-ylphenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

What is the SMILES notation for 8-(3-dibenzoselenophen-2-ylphenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The canonical SMILES for 8-(3-dibenzoselenophen-2-ylphenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is c1cc(-c2ccc3[se]c4ccccc4c3c2)cc(-c2nc3c(nc4ccccn43)c3ccccc23)c1.

What is the InChIKey of 8-(3-dibenzoselenophen-2-ylphenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The InChIKey is DIWVNNYUCYHUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19N3Se/c1-2-12-25-24(11-1)30(34-32-31(25)33-29-14-5-6-17-35(29)32)22-9-7-8-20(18-22)21-15-16-28-26(19-21)23-10-3-4-13-27(23)36-28/h1-19H.

What are the key properties of 8-(3-dibenzoselenophen-2-ylphenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

8-(3-dibenzoselenophen-2-ylphenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 524.49 g/mol, XLogP of 7.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-dibenzoselenophen-2-ylphenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 153440489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).