2-(2-bromophenyl)-4,6-diphenyl-1,3,5-triazine;3,3-dimethyl-10-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,11,13,15,17-octaene;3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene

C81H60BrN9 — CID 161492260

About 2-(2-bromophenyl)-4,6-diphenyl-1,3,5-triazine;3,3-dimethyl-10-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,11,13,15,17-octaene;3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene

2-(2-bromophenyl)-4,6-diphenyl-1,3,5-triazine;3,3-dimethyl-10-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,11,13,15,17-octaene;3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene (PubChem CID 161492260) has the molecular formula C81H60BrN9 and a molecular weight of 1239.34 g/mol. Its IUPAC name is 2-(2-bromophenyl)-4,6-diphenyl-1,3,5-triazine;3,3-dimethyl-10-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,11,13,15,17-octaene;3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene.

Molecular Properties

• Compound Name: 2-(2-bromophenyl)-4,6-diphenyl-1,3,5-triazine;3,3-dimethyl-10-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,11,13,15,17-octaene;3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene
• PubChem CID: 161492260
• Molecular Formula: C81H60BrN9
• Molecular Weight: 1239.34 g/mol
• Exact Mass: 1237.42
• IUPAC Name: 2-(2-bromophenyl)-4,6-diphenyl-1,3,5-triazine;3,3-dimethyl-10-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,11,13,15,17-octaene;3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene
• SMILES: Brc1ccccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.CC1(C)c2ccccc2-n2cc3c(c21)Cc1ccccc1-3.CC1(C)c2ccccc2-n2cc3c4ccccc4n(-c4ccccc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c21
• InChI: InChI=1S/C40H29N5.C21H14BrN3.C20H17N/c1-40(2)31-21-11-14-24-34(31)44-25-30-28-19-9-12-22-32(28)45(35(30)36(40)44)33-23-13-10-20-29(33)39-42-37(26-15-5-3-6-16-26)41-38(43-39)27-17-7-4-8-18-27;22-18-14-8-7-13-17(18)21-24-19(15-9-3-1-4-10-15)23-20(25-21)16-11-5-2-6-12-16;1-20(2)17-9-5-6-10-18(17)21-12-16-14-8-4-3-7-13(14)11-15(16)19(20)21/h3-25H,1-2H3;1-14H;3-10,12H,11H2,1-2H3
• InChIKey: WFTPHIYCGOYKJR-UHFFFAOYSA-N
• XLogP: 19.72
• TPSA: 92.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1239.34
LogP ≤ 5	19.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-4,6-diphenyl-1,3,5-triazine;3,3-dimethyl-10-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,11,13,15,17-octaene;3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene?

The IUPAC name of 2-(2-bromophenyl)-4,6-diphenyl-1,3,5-triazine;3,3-dimethyl-10-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,11,13,15,17-octaene;3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene (CID 161492260) is 2-(2-bromophenyl)-4,6-diphenyl-1,3,5-triazine;3,3-dimethyl-10-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,11,13,15,17-octaene;3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene.

What is the SMILES notation for 2-(2-bromophenyl)-4,6-diphenyl-1,3,5-triazine;3,3-dimethyl-10-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,11,13,15,17-octaene;3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene?

The canonical SMILES for 2-(2-bromophenyl)-4,6-diphenyl-1,3,5-triazine;3,3-dimethyl-10-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,11,13,15,17-octaene;3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene is Brc1ccccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.CC1(C)c2ccccc2-n2cc3c(c21)Cc1ccccc1-3.CC1(C)c2ccccc2-n2cc3c4ccccc4n(-c4ccccc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c21.

What is the InChIKey of 2-(2-bromophenyl)-4,6-diphenyl-1,3,5-triazine;3,3-dimethyl-10-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,11,13,15,17-octaene;3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene?

The InChIKey is WFTPHIYCGOYKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29N5.C21H14BrN3.C20H17N/c1-40(2)31-21-11-14-24-34(31)44-25-30-28-19-9-12-22-32(28)45(35(30)36(40)44)33-23-13-10-20-29(33)39-42-37(26-15-5-3-6-16-26)41-38(43-39)27-17-7-4-8-18-27;22-18-14-8-7-13-17(18)21-24-19(15-9-3-1-4-10-15)23-20(25-21)16-11-5-2-6-12-16;1-20(2)17-9-5-6-10-18(17)21-12-16-14-8-4-3-7-13(14)11-15(16)19(20)21/h3-25H,1-2H3;1-14H;3-10,12H,11H2,1-2H3.

What are the key properties of 2-(2-bromophenyl)-4,6-diphenyl-1,3,5-triazine;3,3-dimethyl-10-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,11,13,15,17-octaene;3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene?

2-(2-bromophenyl)-4,6-diphenyl-1,3,5-triazine;3,3-dimethyl-10-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,11,13,15,17-octaene;3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene has a molecular weight of 1239.34 g/mol, XLogP of 19.72, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-bromophenyl)-4,6-diphenyl-1,3,5-triazine;3,3-dimethyl-10-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,11,13,15,17-octaene;3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene is sourced from PubChem (CID 161492260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).