4,12-dibromo-8,8-dihexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;bis(4,12-dibromo-8-methyl-8-(trifluoromethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dibromo-8-(trifluoromethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C61H49Br8F9N8 — CID 159714297

About 4,12-dibromo-8,8-dihexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;bis(4,12-dibromo-8-methyl-8-(trifluoromethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dibromo-8-(trifluoromethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

4,12-dibromo-8,8-dihexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;bis(4,12-dibromo-8-methyl-8-(trifluoromethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dibromo-8-(trifluoromethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 159714297) has the molecular formula C61H49Br8F9N8 and a molecular weight of 1704.33 g/mol. Its IUPAC name is 4,12-dibromo-8,8-dihexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;bis(4,12-dibromo-8-methyl-8-(trifluoromethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dibromo-8-(trifluoromethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

• Compound Name: 4,12-dibromo-8,8-dihexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;bis(4,12-dibromo-8-methyl-8-(trifluoromethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dibromo-8-(trifluoromethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 159714297
• Molecular Formula: C61H49Br8F9N8
• Molecular Weight: 1704.33 g/mol
• Exact Mass: 1695.74
• IUPAC Name: 4,12-dibromo-8,8-dihexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;bis(4,12-dibromo-8-methyl-8-(trifluoromethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dibromo-8-(trifluoromethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: CC1(C(F)(F)F)c2ccc(Br)nc2-c2nc(Br)ccc21.CC1(C(F)(F)F)c2ccc(Br)nc2-c2nc(Br)ccc21.CCCCCCC1(CCCCCC)c2ccc(Br)nc2-c2nc(Br)ccc21.FC(F)(F)C1c2ccc(Br)nc2-c2nc(Br)ccc21
• InChI: InChI=1S/C23H30Br2N2.2C13H7Br2F3N2.C12H5Br2F3N2/c1-3-5-7-9-15-23(16-10-8-6-4-2)17-11-13-19(24)26-21(17)22-18(23)12-14-20(25)27-22;2*1-12(13(16,17)18)6-2-4-8(14)19-10(6)11-7(12)3-5-9(15)20-11;13-7-3-1-5-9(12(15,16)17)6-2-4-8(14)19-11(6)10(5)18-7/h11-14H,3-10,15-16H2,1-2H3;2*2-5H,1H3;1-4,9H
• InChIKey: MZFRBKKSSJCNAJ-UHFFFAOYSA-N
• XLogP: 22.59
• TPSA: 103.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1704.33
LogP ≤ 5	22.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,12-dibromo-8,8-dihexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;bis(4,12-dibromo-8-methyl-8-(trifluoromethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dibromo-8-(trifluoromethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The IUPAC name of 4,12-dibromo-8,8-dihexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;bis(4,12-dibromo-8-methyl-8-(trifluoromethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dibromo-8-(trifluoromethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 159714297) is 4,12-dibromo-8,8-dihexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;bis(4,12-dibromo-8-methyl-8-(trifluoromethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dibromo-8-(trifluoromethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

What is the SMILES notation for 4,12-dibromo-8,8-dihexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;bis(4,12-dibromo-8-methyl-8-(trifluoromethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dibromo-8-(trifluoromethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for 4,12-dibromo-8,8-dihexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;bis(4,12-dibromo-8-methyl-8-(trifluoromethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dibromo-8-(trifluoromethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CC1(C(F)(F)F)c2ccc(Br)nc2-c2nc(Br)ccc21.CC1(C(F)(F)F)c2ccc(Br)nc2-c2nc(Br)ccc21.CCCCCCC1(CCCCCC)c2ccc(Br)nc2-c2nc(Br)ccc21.FC(F)(F)C1c2ccc(Br)nc2-c2nc(Br)ccc21.

What is the InChIKey of 4,12-dibromo-8,8-dihexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;bis(4,12-dibromo-8-methyl-8-(trifluoromethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dibromo-8-(trifluoromethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is MZFRBKKSSJCNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Br2N2.2C13H7Br2F3N2.C12H5Br2F3N2/c1-3-5-7-9-15-23(16-10-8-6-4-2)17-11-13-19(24)26-21(17)22-18(23)12-14-20(25)27-22;2*1-12(13(16,17)18)6-2-4-8(14)19-10(6)11-7(12)3-5-9(15)20-11;13-7-3-1-5-9(12(15,16)17)6-2-4-8(14)19-11(6)10(5)18-7/h11-14H,3-10,15-16H2,1-2H3;2*2-5H,1H3;1-4,9H.

What are the key properties of 4,12-dibromo-8,8-dihexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;bis(4,12-dibromo-8-methyl-8-(trifluoromethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dibromo-8-(trifluoromethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

4,12-dibromo-8,8-dihexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;bis(4,12-dibromo-8-methyl-8-(trifluoromethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dibromo-8-(trifluoromethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 1704.33 g/mol, XLogP of 22.59, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,12-dibromo-8,8-dihexyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;bis(4,12-dibromo-8-methyl-8-(trifluoromethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dibromo-8-(trifluoromethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 159714297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).