9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-18-oxa-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-21-phenyl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;12-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-5-phenylindolo[3,2-c]carbazole

C206H162N18O2S3 — CID 161081581

About 9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-18-oxa-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-21-phenyl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;12-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-5-phenylindolo[3,2-c]carbazole

9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-18-oxa-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-21-phenyl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;12-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-5-phenylindolo[3,2-c]carbazole (PubChem CID 161081581) has the molecular formula C206H162N18O2S3 and a molecular weight of 3017.89 g/mol. Its IUPAC name is 9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-18-oxa-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-21-phenyl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;12-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-5-phenylindolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-18-oxa-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-21-phenyl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;12-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-5-phenylindolo[3,2-c]carbazole
• PubChem CID: 161081581
• Molecular Formula: C206H162N18O2S3
• Molecular Weight: 3017.89 g/mol
• Exact Mass: 3015.23
• IUPAC Name: 9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-18-oxa-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-21-phenyl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;12-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-5-phenylindolo[3,2-c]carbazole
• SMILES: c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5c6c7ccccc7n(-c7ccccc7)c6c6sc7ccccc7c6c54)c3)nc(C34CC5CC(CC(C5)C3)C4)n2)cc1.c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5c6c7ccccc7oc6c6sc7ccccc7c6c54)c3)nc(C34CC5CC(CC(C5)C3)C4)n2)cc1.c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5c6c7ccccc7sc6c6oc7ccccc7c6c54)c3)nc(C34CC5CC(CC(C5)C3)C4)n2)cc1.c1ccc(-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccc(-c5nc(C67CC8CC(CC(C8)C6)C7)nc(C67CC8CC(CC(C8)C6)C7)n5)cc4)c23)cc1
• InChI: InChI=1S/C55H41N5S.C53H49N5.2C49H36N4OS/c1-3-14-36(15-4-1)52-56-53(58-54(57-52)55-30-33-26-34(31-55)28-35(27-33)32-55)37-16-13-19-39(29-37)60-44-24-11-7-20-40(44)46-47-41-21-8-10-23-43(41)59(38-17-5-2-6-18-38)50(47)51-48(49(46)60)42-22-9-12-25-45(42)61-51;1-2-8-39(9-3-1)57-45-13-7-5-11-43(45)47-46(57)19-18-42-41-10-4-6-12-44(41)58(48(42)47)40-16-14-38(15-17-40)49-54-50(52-26-32-20-33(27-52)22-34(21-32)28-52)56-51(55-49)53-29-35-23-36(30-53)25-37(24-35)31-53;1-2-11-31(12-3-1)46-50-47(52-48(51-46)49-25-28-21-29(26-49)23-30(22-28)27-49)32-13-10-14-33(24-32)53-37-18-7-4-15-34(37)40-41-36-17-6-9-20-39(36)55-45(41)44-42(43(40)53)35-16-5-8-19-38(35)54-44;1-2-11-31(12-3-1)46-50-47(52-48(51-46)49-25-28-21-29(26-49)23-30(22-28)27-49)32-13-10-14-33(24-32)53-37-18-7-4-15-34(37)40-41-35-16-5-8-19-38(35)54-44(41)45-42(43(40)53)36-17-6-9-20-39(36)55-45/h1-25,29,33-35H,26-28,30-32H2;1-19,32-37H,20-31H2;2*1-20,24,28-30H,21-23,25-27H2
• InChIKey: UFZDHOUGEMNPAV-UHFFFAOYSA-N
• XLogP: 52.98
• TPSA: 210.54 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 229
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3017.89
LogP ≤ 5	52.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-18-oxa-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-21-phenyl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;12-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-5-phenylindolo[3,2-c]carbazole?

The IUPAC name of 9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-18-oxa-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-21-phenyl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;12-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-5-phenylindolo[3,2-c]carbazole (CID 161081581) is 9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-18-oxa-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-21-phenyl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;12-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-5-phenylindolo[3,2-c]carbazole.

What is the SMILES notation for 9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-18-oxa-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-21-phenyl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;12-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-5-phenylindolo[3,2-c]carbazole?

The canonical SMILES for 9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-18-oxa-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-21-phenyl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;12-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-5-phenylindolo[3,2-c]carbazole is c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5c6c7ccccc7n(-c7ccccc7)c6c6sc7ccccc7c6c54)c3)nc(C34CC5CC(CC(C5)C3)C4)n2)cc1.c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5c6c7ccccc7oc6c6sc7ccccc7c6c54)c3)nc(C34CC5CC(CC(C5)C3)C4)n2)cc1.c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5c6c7ccccc7sc6c6oc7ccccc7c6c54)c3)nc(C34CC5CC(CC(C5)C3)C4)n2)cc1.c1ccc(-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccc(-c5nc(C67CC8CC(CC(C8)C6)C7)nc(C67CC8CC(CC(C8)C6)C7)n5)cc4)c23)cc1.

What is the InChIKey of 9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-18-oxa-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-21-phenyl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;12-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-5-phenylindolo[3,2-c]carbazole?

The InChIKey is UFZDHOUGEMNPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H41N5S.C53H49N5.2C49H36N4OS/c1-3-14-36(15-4-1)52-56-53(58-54(57-52)55-30-33-26-34(31-55)28-35(27-33)32-55)37-16-13-19-39(29-37)60-44-24-11-7-20-40(44)46-47-41-21-8-10-23-43(41)59(38-17-5-2-6-18-38)50(47)51-48(49(46)60)42-22-9-12-25-45(42)61-51;1-2-8-39(9-3-1)57-45-13-7-5-11-43(45)47-46(57)19-18-42-41-10-4-6-12-44(41)58(48(42)47)40-16-14-38(15-17-40)49-54-50(52-26-32-20-33(27-52)22-34(21-32)28-52)56-51(55-49)53-29-35-23-36(30-53)25-37(24-35)31-53;1-2-11-31(12-3-1)46-50-47(52-48(51-46)49-25-28-21-29(26-49)23-30(22-28)27-49)32-13-10-14-33(24-32)53-37-18-7-4-15-34(37)40-41-36-17-6-9-20-39(36)55-45(41)44-42(43(40)53)35-16-5-8-19-38(35)54-44;1-2-11-31(12-3-1)46-50-47(52-48(51-46)49-25-28-21-29(26-49)23-30(22-28)27-49)32-13-10-14-33(24-32)53-37-18-7-4-15-34(37)40-41-35-16-5-8-19-38(35)54-44(41)45-42(43(40)53)36-17-6-9-20-39(36)55-45/h1-25,29,33-35H,26-28,30-32H2;1-19,32-37H,20-31H2;2*1-20,24,28-30H,21-23,25-27H2.

What are the key properties of 9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-18-oxa-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-21-phenyl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;12-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-5-phenylindolo[3,2-c]carbazole?

9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-18-oxa-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-21-phenyl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;12-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-5-phenylindolo[3,2-c]carbazole has a molecular weight of 3017.89 g/mol, XLogP of 52.98, 18 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-18-oxa-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-21-phenyl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;12-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-5-phenylindolo[3,2-c]carbazole is sourced from PubChem (CID 161081581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).