4,12-dibromo-8,8-bis[4-(trifluoromethyl)phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-[4,12-dibromo-8-(4-isocyanophenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]benzonitrile

C50H24Br4F6N6 — CID 158635598

About 4,12-dibromo-8,8-bis[4-(trifluoromethyl)phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-[4,12-dibromo-8-(4-isocyanophenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]benzonitrile

4,12-dibromo-8,8-bis[4-(trifluoromethyl)phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-[4,12-dibromo-8-(4-isocyanophenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]benzonitrile (PubChem CID 158635598) has the molecular formula C50H24Br4F6N6 and a molecular weight of 1142.39 g/mol. Its IUPAC name is 4,12-dibromo-8,8-bis[4-(trifluoromethyl)phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-[4,12-dibromo-8-(4-isocyanophenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]benzonitrile.

Molecular Properties

• Compound Name: 4,12-dibromo-8,8-bis[4-(trifluoromethyl)phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-[4,12-dibromo-8-(4-isocyanophenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]benzonitrile
• PubChem CID: 158635598
• Molecular Formula: C50H24Br4F6N6
• Molecular Weight: 1142.39 g/mol
• Exact Mass: 1137.87
• IUPAC Name: 4,12-dibromo-8,8-bis[4-(trifluoromethyl)phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-[4,12-dibromo-8-(4-isocyanophenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]benzonitrile
• SMILES: FC(F)(F)c1ccc(C2(c3ccc(C(F)(F)F)cc3)c3ccc(Br)nc3-c3nc(Br)ccc32)cc1.[C-]#[N+]c1ccc(C2(c3ccc(C#N)cc3)c3ccc(Br)nc3-c3nc(Br)ccc32)cc1
• InChI: InChI=1S/C25H12Br2F6N2.C25H12Br2N4/c26-19-11-9-17-21(34-19)22-18(10-12-20(27)35-22)23(17,13-1-5-15(6-2-13)24(28,29)30)14-3-7-16(8-4-14)25(31,32)33;1-29-18-8-6-17(7-9-18)25(16-4-2-15(14-28)3-5-16)19-10-12-21(26)30-23(19)24-20(25)11-13-22(27)31-24/h1-12H;2-13H
• InChIKey: HZSQGAZKQBORLQ-UHFFFAOYSA-N
• XLogP: 15.19
• TPSA: 79.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1142.39
LogP ≤ 5	15.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4,12-dibromo-8,8-bis[4-(trifluoromethyl)phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-[4,12-dibromo-8-(4-isocyanophenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]benzonitrile (CID 158635598) is 4,12-dibromo-8,8-bis[4-(trifluoromethyl)phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-[4,12-dibromo-8-(4-isocyanophenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]benzonitrile.

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

The canonical SMILES for 4,12-dibromo-8,8-bis[4-(trifluoromethyl)phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-[4,12-dibromo-8-(4-isocyanophenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]benzonitrile is FC(F)(F)c1ccc(C2(c3ccc(C(F)(F)F)cc3)c3ccc(Br)nc3-c3nc(Br)ccc32)cc1.[C-]#[N+]c1ccc(C2(c3ccc(C#N)cc3)c3ccc(Br)nc3-c3nc(Br)ccc32)cc1.

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

The InChIKey is HZSQGAZKQBORLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12Br2F6N2.C25H12Br2N4/c26-19-11-9-17-21(34-19)22-18(10-12-20(27)35-22)23(17,13-1-5-15(6-2-13)24(28,29)30)14-3-7-16(8-4-14)25(31,32)33;1-29-18-8-6-17(7-9-18)25(16-4-2-15(14-28)3-5-16)19-10-12-21(26)30-23(19)24-20(25)11-13-22(27)31-24/h1-12H;2-13H.

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

4,12-dibromo-8,8-bis[4-(trifluoromethyl)phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-[4,12-dibromo-8-(4-isocyanophenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]benzonitrile has a molecular weight of 1142.39 g/mol, XLogP of 15.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,12-dibromo-8,8-bis[4-(trifluoromethyl)phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-[4,12-dibromo-8-(4-isocyanophenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]benzonitrile is sourced from PubChem (CID 158635598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).