8-[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol

C80H66ClN15O3 — CID 158755218

About 8-[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol

8-[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol (PubChem CID 158755218) has the molecular formula C80H66ClN15O3 and a molecular weight of 1320.96 g/mol. Its IUPAC name is 8-[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol.

Molecular Properties

• Compound Name: 8-[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol
• PubChem CID: 158755218
• Molecular Formula: C80H66ClN15O3
• Molecular Weight: 1320.96 g/mol
• Exact Mass: 1319.52
• IUPAC Name: 8-[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol
• SMILES: CCCCCCOc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(O)c1.Cc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1.c1cc2c(cn1)c1cnccc1n2-c1cc(-n2c3ccncc3c3cnccc32)cc(-n2c3ccncc3c3cnccc32)c1
• InChI: InChI=1S/C36H21N9.C27H27N3O2.C17H18ClN3O/c1-7-37-16-25-26-17-38-8-2-32(26)43(31(1)25)22-13-23(44-33-3-9-39-18-27(33)28-19-40-10-4-34(28)44)15-24(14-22)45-35-5-11-41-20-29(35)30-21-42-12-6-36(30)45;1-2-3-4-11-18-32-22-16-17-23(24(31)19-22)27-29-25(20-12-7-5-8-13-20)28-26(30-27)21-14-9-6-10-15-21;1-10-7-12(17(2,3)4)16(22)15(8-10)21-19-13-6-5-11(18)9-14(13)20-21/h1-21H;5-10,12-17,19,31H,2-4,11,18H2,1H3;5-9,22H,1-4H3
• InChIKey: INZGCWLTOSRYCH-UHFFFAOYSA-N
• XLogP: 18.27
• TPSA: 211.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1320.96
LogP ≤ 5	18.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol?

The IUPAC name of 8-[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol (CID 158755218) is 8-[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol.

What is the SMILES notation for 8-[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol?

The canonical SMILES for 8-[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol is CCCCCCOc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(O)c1.Cc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1.c1cc2c(cn1)c1cnccc1n2-c1cc(-n2c3ccncc3c3cnccc32)cc(-n2c3ccncc3c3cnccc32)c1.

What is the InChIKey of 8-[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol?

The InChIKey is INZGCWLTOSRYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N9.C27H27N3O2.C17H18ClN3O/c1-7-37-16-25-26-17-38-8-2-32(26)43(31(1)25)22-13-23(44-33-3-9-39-18-27(33)28-19-40-10-4-34(28)44)15-24(14-22)45-35-5-11-41-20-29(35)30-21-42-12-6-36(30)45;1-2-3-4-11-18-32-22-16-17-23(24(31)19-22)27-29-25(20-12-7-5-8-13-20)28-26(30-27)21-14-9-6-10-15-21;1-10-7-12(17(2,3)4)16(22)15(8-10)21-19-13-6-5-11(18)9-14(13)20-21/h1-21H;5-10,12-17,19,31H,2-4,11,18H2,1H3;5-9,22H,1-4H3.

What are the key properties of 8-[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol?

8-[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol has a molecular weight of 1320.96 g/mol, XLogP of 18.27, 13 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol is sourced from PubChem (CID 158755218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).