14-bromo-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene

C82H51BrN12 — CID 159830716

About 14-bromo-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene

14-bromo-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene (PubChem CID 159830716) has the molecular formula C82H51BrN12 and a molecular weight of 1284.30 g/mol. Its IUPAC name is 14-bromo-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene.

Molecular Properties

• Compound Name: 14-bromo-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene
• PubChem CID: 159830716
• Molecular Formula: C82H51BrN12
• Molecular Weight: 1284.30 g/mol
• Exact Mass: 1282.35
• IUPAC Name: 14-bromo-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene
• SMILES: Brc1c(-c2ccccc2)nc2c3c(ccn12)c(-c1ccc(-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)cc1)nc1ccccc13.c1ccc(-c2cn3ccc4c(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)nc5ccccc5c4c3n2)cc1
• InChI: InChI=1S/C41H25BrN6.C41H26N6/c42-37-36(26-12-4-1-5-13-26)44-41-34-31-18-10-11-19-33(31)43-35(32(34)24-25-48(37)41)27-20-22-30(23-21-27)40-46-38(28-14-6-2-7-15-28)45-39(47-40)29-16-8-3-9-17-29;1-4-12-27(13-5-1)35-26-47-25-24-33-36(41(47)43-35)32-18-10-11-19-34(32)42-37(33)28-20-22-31(23-21-28)40-45-38(29-14-6-2-7-15-29)44-39(46-40)30-16-8-3-9-17-30/h1-25H;1-26H
• InChIKey: NNKUUMPBPYAVPV-UHFFFAOYSA-N
• XLogP: 19.87
• TPSA: 137.72 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1284.30
LogP ≤ 5	19.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-bromo-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene?

The IUPAC name of 14-bromo-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene (CID 159830716) is 14-bromo-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene.

What is the SMILES notation for 14-bromo-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene?

The canonical SMILES for 14-bromo-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene is Brc1c(-c2ccccc2)nc2c3c(ccn12)c(-c1ccc(-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)cc1)nc1ccccc13.c1ccc(-c2cn3ccc4c(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)nc5ccccc5c4c3n2)cc1.

What is the InChIKey of 14-bromo-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene?

The InChIKey is NNKUUMPBPYAVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25BrN6.C41H26N6/c42-37-36(26-12-4-1-5-13-26)44-41-34-31-18-10-11-19-33(31)43-35(32(34)24-25-48(37)41)27-20-22-30(23-21-27)40-46-38(28-14-6-2-7-15-28)45-39(47-40)29-16-8-3-9-17-29;1-4-12-27(13-5-1)35-26-47-25-24-33-36(41(47)43-35)32-18-10-11-19-34(32)42-37(33)28-20-22-31(23-21-28)40-45-38(29-14-6-2-7-15-29)44-39(46-40)30-16-8-3-9-17-30/h1-25H;1-26H.

What are the key properties of 14-bromo-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene?

14-bromo-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene has a molecular weight of 1284.30 g/mol, XLogP of 19.87, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 14-bromo-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene is sourced from PubChem (CID 159830716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).