9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18,18-diphenyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene

C99H62N8S — CID 160719162

About 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18,18-diphenyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene

9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18,18-diphenyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene (PubChem CID 160719162) has the molecular formula C99H62N8S and a molecular weight of 1395.71 g/mol. Its IUPAC name is 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18,18-diphenyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene.

Molecular Properties

• Compound Name: 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18,18-diphenyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
• PubChem CID: 160719162
• Molecular Formula: C99H62N8S
• Molecular Weight: 1395.71 g/mol
• Exact Mass: 1394.48
• IUPAC Name: 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18,18-diphenyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6c(c7ccccc7c54)C(c4ccccc4)(c4ccccc4)c4ccccc4-6)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7sc6c6ccccc6c54)cc3)n2)cc1
• InChI: InChI=1S/C56H36N4.C43H26N4S/c1-5-19-37(20-6-1)53-57-54(38-21-7-2-8-22-38)59-55(58-53)39-33-35-42(36-34-39)60-48-32-18-16-30-46(48)50-49-45-29-15-17-31-47(45)56(40-23-9-3-10-24-40,41-25-11-4-12-26-41)51(49)43-27-13-14-28-44(43)52(50)60;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)37-38-34-20-10-12-22-36(34)48-40(38)32-18-8-7-17-31(32)39(37)47/h1-36H;1-26H
• InChIKey: RSWIQIRUBOTIMC-UHFFFAOYSA-N
• XLogP: 24.98
• TPSA: 87.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1395.71
LogP ≤ 5	24.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18,18-diphenyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?

The IUPAC name of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18,18-diphenyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene (CID 160719162) is 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18,18-diphenyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene.

What is the SMILES notation for 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18,18-diphenyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?

The canonical SMILES for 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18,18-diphenyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6c(c7ccccc7c54)C(c4ccccc4)(c4ccccc4)c4ccccc4-6)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7sc6c6ccccc6c54)cc3)n2)cc1.

What is the InChIKey of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18,18-diphenyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?

The InChIKey is RSWIQIRUBOTIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N4.C43H26N4S/c1-5-19-37(20-6-1)53-57-54(38-21-7-2-8-22-38)59-55(58-53)39-33-35-42(36-34-39)60-48-32-18-16-30-46(48)50-49-45-29-15-17-31-47(45)56(40-23-9-3-10-24-40,41-25-11-4-12-26-41)51(49)43-27-13-14-28-44(43)52(50)60;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)37-38-34-20-10-12-22-36(34)48-40(38)32-18-8-7-17-31(32)39(37)47/h1-36H;1-26H.

What are the key properties of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18,18-diphenyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?

9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18,18-diphenyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene has a molecular weight of 1395.71 g/mol, XLogP of 24.98, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18,18-diphenyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene is sourced from PubChem (CID 160719162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).