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

C22H18BrN3 — CID 145073871

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

8-(3-bromophenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;ethane (PubChem CID 145073871) has the molecular formula C22H18BrN3 and a molecular weight of 404.31 g/mol. Its IUPAC name is 8-(3-bromophenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;ethane.

Molecular Properties

• Compound Name: 8-(3-bromophenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;ethane
• PubChem CID: 145073871
• Molecular Formula: C22H18BrN3
• Molecular Weight: 404.31 g/mol
• Exact Mass: 403.07
• IUPAC Name: 8-(3-bromophenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;ethane
• SMILES: Brc1cccc(-c2nc3c(nc4ccccn43)c3ccccc23)c1.CC
• InChI: InChI=1S/C20H12BrN3.C2H6/c21-14-7-5-6-13(12-14)18-15-8-1-2-9-16(15)19-20(23-18)24-11-4-3-10-17(24)22-19;1-2/h1-12H;1-2H3
• InChIKey: DYEVFHMFCGGICN-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.31
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 8-(3-bromophenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;ethane (CID 145073871) is 8-(3-bromophenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;ethane.

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

The canonical SMILES for 8-(3-bromophenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;ethane is Brc1cccc(-c2nc3c(nc4ccccn43)c3ccccc23)c1.CC.

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

The InChIKey is DYEVFHMFCGGICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrN3.C2H6/c21-14-7-5-6-13(12-14)18-15-8-1-2-9-16(15)19-20(23-18)24-11-4-3-10-17(24)22-19;1-2/h1-12H;1-2H3.

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

8-(3-bromophenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;ethane has a molecular weight of 404.31 g/mol, XLogP of 6.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-bromophenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;ethane is sourced from PubChem (CID 145073871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).