9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene

C172H104N16S4 — CID 159239630

About 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene

9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene (PubChem CID 159239630) has the molecular formula C172H104N16S4 and a molecular weight of 2523.10 g/mol. Its IUPAC name is 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene.

Molecular Properties

• Compound Name: 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
• PubChem CID: 159239630
• Molecular Formula: C172H104N16S4
• Molecular Weight: 2523.10 g/mol
• Exact Mass: 2520.75
• IUPAC Name: 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5cc6ccccc6cc5c5cc6sc7ccccc7c6cc54)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccc6ccccc6c5c5ccc6c7ccccc7sc6c54)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6ccccc6c6c7ccccc7sc6c54)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6c6ccccc6c54)cc3)n2)cc1
• InChI: InChI=1S/4C43H26N4S/c1-3-13-27(14-4-1)41-44-42(28-15-5-2-6-16-28)46-43(45-41)29-23-25-30(26-24-29)47-35-21-11-9-19-33(35)38-39(47)32-18-8-7-17-31(32)37-34-20-10-12-22-36(34)48-40(37)38;1-3-13-27(14-4-1)41-44-42(28-15-5-2-6-16-28)46-43(45-41)29-23-25-30(26-24-29)47-35-21-11-9-19-33(35)37-31-17-7-8-18-32(31)38-34-20-10-12-22-36(34)48-40(38)39(37)47;1-3-12-28(13-4-1)41-44-42(29-14-5-2-6-15-29)46-43(45-41)30-19-22-31(23-20-30)47-36-26-21-27-11-7-8-16-32(27)38(36)35-25-24-34-33-17-9-10-18-37(33)48-40(34)39(35)47;1-3-11-27(12-4-1)41-44-42(28-13-5-2-6-14-28)46-43(45-41)29-19-21-32(22-20-29)47-37-24-31-16-8-7-15-30(31)23-34(37)35-26-40-36(25-38(35)47)33-17-9-10-18-39(33)48-40/h4*1-26H
• InChIKey: KTXLEYLMOKBINI-UHFFFAOYSA-N
• XLogP: 45.96
• TPSA: 174.40 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2523.10
LogP ≤ 5	45.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?

The IUPAC name of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene (CID 159239630) is 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene.

What is the SMILES notation for 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?

The canonical SMILES for 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5cc6ccccc6cc5c5cc6sc7ccccc7c6cc54)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccc6ccccc6c5c5ccc6c7ccccc7sc6c54)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6ccccc6c6c7ccccc7sc6c54)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6c6ccccc6c54)cc3)n2)cc1.

What is the InChIKey of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?

The InChIKey is KTXLEYLMOKBINI-UHFFFAOYSA-N. The full InChI is InChI=1S/4C43H26N4S/c1-3-13-27(14-4-1)41-44-42(28-15-5-2-6-16-28)46-43(45-41)29-23-25-30(26-24-29)47-35-21-11-9-19-33(35)38-39(47)32-18-8-7-17-31(32)37-34-20-10-12-22-36(34)48-40(37)38;1-3-13-27(14-4-1)41-44-42(28-15-5-2-6-16-28)46-43(45-41)29-23-25-30(26-24-29)47-35-21-11-9-19-33(35)37-31-17-7-8-18-32(31)38-34-20-10-12-22-36(34)48-40(38)39(37)47;1-3-12-28(13-4-1)41-44-42(29-14-5-2-6-15-29)46-43(45-41)30-19-22-31(23-20-30)47-36-26-21-27-11-7-8-16-32(27)38(36)35-25-24-34-33-17-9-10-18-37(33)48-40(34)39(35)47;1-3-11-27(12-4-1)41-44-42(28-13-5-2-6-14-28)46-43(45-41)29-19-21-32(22-20-29)47-37-24-31-16-8-7-15-30(31)23-34(37)35-26-40-36(25-38(35)47)33-17-9-10-18-39(33)48-40/h4*1-26H.

What are the key properties of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?

9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene has a molecular weight of 2523.10 g/mol, XLogP of 45.96, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 159239630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).