12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;5-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]benzo[b]carbazole

C216H126N16S4 — CID 163930629

About 12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;5-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]benzo[b]carbazole

12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;5-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]benzo[b]carbazole (PubChem CID 163930629) has the molecular formula C216H126N16S4 and a molecular weight of 3073.76 g/mol. Its IUPAC name is 12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;5-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;5-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]benzo[b]carbazole
• PubChem CID: 163930629
• Molecular Formula: C216H126N16S4
• Molecular Weight: 3073.76 g/mol
• Exact Mass: 3070.92
• IUPAC Name: 12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;5-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]benzo[b]carbazole
• SMILES: c1ccc(-c2nc(-c3cccc4ccccc34)nc(-c3cc4ccccc4c4sc5cc(-n6c7cc8ccccc8cc7c7c8ccccc8ccc76)ccc5c34)n2)cc1.c1ccc(-c2nc(-c3cccc4ccccc34)nc(-c3cc4ccccc4c4sc5cc(-n6c7cc8ccccc8cc7c7cc8ccccc8cc76)ccc5c34)n2)cc1.c1ccc(-c2nc(-c3cccc4ccccc34)nc(-c3cc4ccccc4c4sc5cc(-n6c7cc8ccccc8cc7c7ccc8ccccc8c76)ccc5c34)n2)cc1.c1ccc(-c2nc(-c3cccc4ccccc34)nc(-c3cc4ccccc4c4sc5cc(-n6c7ccccc7c7cc8ccccc8cc76)ccc5c34)n2)cc1
• InChI: InChI=1S/3C55H32N4S.C51H30N4S/c1-2-14-34(15-3-1)53-56-54(43-24-12-21-33-13-8-10-22-41(33)43)58-55(57-53)47-29-39-20-9-11-23-42(39)52-51(47)44-26-25-40(32-50(44)60-52)59-48-30-37-18-6-4-16-35(37)27-45(48)46-28-36-17-5-7-19-38(36)31-49(46)59;1-2-15-35(16-3-1)53-56-54(43-24-12-20-33-13-6-9-21-40(33)43)58-55(57-53)46-30-38-19-8-11-23-42(38)52-51(46)44-27-26-39(32-49(44)60-52)59-47-28-25-34-14-7-10-22-41(34)50(47)45-29-36-17-4-5-18-37(36)31-48(45)59;1-2-15-35(16-3-1)53-56-54(44-24-12-20-33-13-6-9-21-40(33)44)58-55(57-53)47-30-38-19-8-11-23-42(38)52-50(47)45-28-26-39(32-49(45)60-52)59-48-31-37-18-5-4-17-36(37)29-46(48)43-27-25-34-14-7-10-22-41(34)51(43)59;1-2-14-32(15-3-1)49-52-50(40-23-12-19-31-13-6-8-20-37(31)40)54-51(53-49)43-28-35-18-7-9-21-38(35)48-47(43)41-26-25-36(30-46(41)56-48)55-44-24-11-10-22-39(44)42-27-33-16-4-5-17-34(33)29-45(42)55/h3*1-32H;1-30H
• InChIKey: RIJJEQGWJCXTCW-UHFFFAOYSA-N
• XLogP: 58.65
• TPSA: 174.40 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 236
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3073.76
LogP ≤ 5	58.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;5-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]benzo[b]carbazole?

The IUPAC name of 12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;5-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]benzo[b]carbazole (CID 163930629) is 12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;5-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]benzo[b]carbazole.

What is the SMILES notation for 12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;5-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]benzo[b]carbazole?

The canonical SMILES for 12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;5-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]benzo[b]carbazole is c1ccc(-c2nc(-c3cccc4ccccc34)nc(-c3cc4ccccc4c4sc5cc(-n6c7cc8ccccc8cc7c7c8ccccc8ccc76)ccc5c34)n2)cc1.c1ccc(-c2nc(-c3cccc4ccccc34)nc(-c3cc4ccccc4c4sc5cc(-n6c7cc8ccccc8cc7c7cc8ccccc8cc76)ccc5c34)n2)cc1.c1ccc(-c2nc(-c3cccc4ccccc34)nc(-c3cc4ccccc4c4sc5cc(-n6c7cc8ccccc8cc7c7ccc8ccccc8c76)ccc5c34)n2)cc1.c1ccc(-c2nc(-c3cccc4ccccc34)nc(-c3cc4ccccc4c4sc5cc(-n6c7ccccc7c7cc8ccccc8cc76)ccc5c34)n2)cc1.

What is the InChIKey of 12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;5-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]benzo[b]carbazole?

The InChIKey is RIJJEQGWJCXTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C55H32N4S.C51H30N4S/c1-2-14-34(15-3-1)53-56-54(43-24-12-21-33-13-8-10-22-41(33)43)58-55(57-53)47-29-39-20-9-11-23-42(39)52-51(47)44-26-25-40(32-50(44)60-52)59-48-30-37-18-6-4-16-35(37)27-45(48)46-28-36-17-5-7-19-38(36)31-49(46)59;1-2-15-35(16-3-1)53-56-54(43-24-12-20-33-13-6-9-21-40(33)43)58-55(57-53)46-30-38-19-8-11-23-42(38)52-51(46)44-27-26-39(32-49(44)60-52)59-47-28-25-34-14-7-10-22-41(34)50(47)45-29-36-17-4-5-18-37(36)31-48(45)59;1-2-15-35(16-3-1)53-56-54(44-24-12-20-33-13-6-9-21-40(33)44)58-55(57-53)47-30-38-19-8-11-23-42(38)52-50(47)45-28-26-39(32-49(45)60-52)59-48-31-37-18-5-4-17-36(37)29-46(48)43-27-25-34-14-7-10-22-41(34)51(43)59;1-2-14-32(15-3-1)49-52-50(40-23-12-19-31-13-6-8-20-37(31)40)54-51(53-49)43-28-35-18-7-9-21-38(35)48-47(43)41-26-25-36(30-46(41)56-48)55-44-24-11-10-22-39(44)42-27-33-16-4-5-17-34(33)29-45(42)55/h3*1-32H;1-30H.

What are the key properties of 12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;5-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]benzo[b]carbazole?

12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;5-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]benzo[b]carbazole has a molecular weight of 3073.76 g/mol, XLogP of 58.65, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;5-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]benzo[b]carbazole is sourced from PubChem (CID 163930629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).