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

C32H19N3S — CID 130392867

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

9-(3-dibenzothiophen-2-ylphenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 130392867) has the molecular formula C32H19N3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 9-(3-dibenzothiophen-2-ylphenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

• Compound Name: 9-(3-dibenzothiophen-2-ylphenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• PubChem CID: 130392867
• Molecular Formula: C32H19N3S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.13
• IUPAC Name: 9-(3-dibenzothiophen-2-ylphenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• SMILES: c1cc(-c2ccc3sc4ccccc4c3c2)cc(-c2nc3ccccc3c3nc4ccccn4c23)c1
• InChI: InChI=1S/C32H19N3S/c1-3-12-26-24(11-1)31-32(35-17-6-5-14-29(35)34-31)30(33-26)22-9-7-8-20(18-22)21-15-16-28-25(19-21)23-10-2-4-13-27(23)36-28/h1-19H
• InChIKey: XQIZRHZNUJWLRW-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 30.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 9-(3-dibenzothiophen-2-ylphenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 130392867) is 9-(3-dibenzothiophen-2-ylphenyl)-8,11,17-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 9-(3-dibenzothiophen-2-ylphenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The canonical SMILES for 9-(3-dibenzothiophen-2-ylphenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is c1cc(-c2ccc3sc4ccccc4c3c2)cc(-c2nc3ccccc3c3nc4ccccn4c23)c1.

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

The InChIKey is XQIZRHZNUJWLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19N3S/c1-3-12-26-24(11-1)31-32(35-17-6-5-14-29(35)34-31)30(33-26)22-9-7-8-20(18-22)21-15-16-28-25(19-21)23-10-2-4-13-27(23)36-28/h1-19H.

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

9-(3-dibenzothiophen-2-ylphenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 477.59 g/mol, XLogP of 8.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-dibenzothiophen-2-ylphenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 130392867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).