20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-(4-phenylquinazolin-2-yl)-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene

C135H79N23S4 — CID 161196316

About 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-(4-phenylquinazolin-2-yl)-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene

20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-(4-phenylquinazolin-2-yl)-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene (PubChem CID 161196316) has the molecular formula C135H79N23S4 and a molecular weight of 2151.55 g/mol. Its IUPAC name is 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-(4-phenylquinazolin-2-yl)-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-(4-phenylquinazolin-2-yl)-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene
• PubChem CID: 161196316
• Molecular Formula: C135H79N23S4
• Molecular Weight: 2151.55 g/mol
• Exact Mass: 2149.58
• IUPAC Name: 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-(4-phenylquinazolin-2-yl)-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5cc6sc7cncnc7c6cc54)n3)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5cc6sc7cncnc7c6cc54)c3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5sc6cncnc6c5cc43)n2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4cc5sc6cncnc6c5cc43)nc3ccccc23)cc1
• InChI: InChI=1S/2C37H22N6S.C31H18N6S.C30H17N5S/c1-3-10-23(11-4-1)35-40-36(24-12-5-2-6-13-24)42-37(41-35)25-14-9-15-26(18-25)43-30-17-8-7-16-27(30)28-20-32-29(19-31(28)43)34-33(44-32)21-38-22-39-34;1-3-9-23(10-4-1)24-15-17-26(18-16-24)36-40-35(25-11-5-2-6-12-25)41-37(42-36)43-30-14-8-7-13-27(30)28-20-32-29(19-31(28)43)34-33(44-32)21-38-22-39-34;1-3-9-19(10-4-1)29-34-30(20-11-5-2-6-12-20)36-31(35-29)37-24-14-8-7-13-21(24)22-16-26-23(15-25(22)37)28-27(38-26)17-32-18-33-28;1-2-8-18(9-3-1)28-20-11-4-6-12-23(20)33-30(34-28)35-24-13-7-5-10-19(24)21-15-26-22(14-25(21)35)29-27(36-26)16-31-17-32-29/h2*1-22H;1-18H;1-17H
• InChIKey: UUJRCBJFBYDGPE-UHFFFAOYSA-N
• XLogP: 33.27
• TPSA: 264.63 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 13
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2151.55
LogP ≤ 5	33.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-(4-phenylquinazolin-2-yl)-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene?

The IUPAC name of 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-(4-phenylquinazolin-2-yl)-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene (CID 161196316) is 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-(4-phenylquinazolin-2-yl)-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene.

What is the SMILES notation for 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-(4-phenylquinazolin-2-yl)-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene?

The canonical SMILES for 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-(4-phenylquinazolin-2-yl)-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5cc6sc7cncnc7c6cc54)n3)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5cc6sc7cncnc7c6cc54)c3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5sc6cncnc6c5cc43)n2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4cc5sc6cncnc6c5cc43)nc3ccccc23)cc1.

What is the InChIKey of 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-(4-phenylquinazolin-2-yl)-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene?

The InChIKey is UUJRCBJFBYDGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C37H22N6S.C31H18N6S.C30H17N5S/c1-3-10-23(11-4-1)35-40-36(24-12-5-2-6-13-24)42-37(41-35)25-14-9-15-26(18-25)43-30-17-8-7-16-27(30)28-20-32-29(19-31(28)43)34-33(44-32)21-38-22-39-34;1-3-9-23(10-4-1)24-15-17-26(18-16-24)36-40-35(25-11-5-2-6-12-25)41-37(42-36)43-30-14-8-7-13-27(30)28-20-32-29(19-31(28)43)34-33(44-32)21-38-22-39-34;1-3-9-19(10-4-1)29-34-30(20-11-5-2-6-12-20)36-31(35-29)37-24-14-8-7-13-21(24)22-16-26-23(15-25(22)37)28-27(38-26)17-32-18-33-28;1-2-8-18(9-3-1)28-20-11-4-6-12-23(20)33-30(34-28)35-24-13-7-5-10-19(24)21-15-26-22(14-25(21)35)29-27(36-26)16-31-17-32-29/h2*1-22H;1-18H;1-17H.

What are the key properties of 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-(4-phenylquinazolin-2-yl)-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene?

20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-(4-phenylquinazolin-2-yl)-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene has a molecular weight of 2151.55 g/mol, XLogP of 33.27, 13 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;20-(4-phenylquinazolin-2-yl)-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene is sourced from PubChem (CID 161196316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).