20-naphthalen-1-yl-5-pyridin-3-yl-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17,19-nonaene;5-(10-phenylanthracen-9-yl)-20-pyridin-3-yl-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,13,15,17,19-octaene;20-[6-(2-phenylimidazo[1,2-a]pyridin-3-yl)naphthalen-2-yl]-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene

C111H67N13OS2 — CID 159109574

About 20-naphthalen-1-yl-5-pyridin-3-yl-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17,19-nonaene;5-(10-phenylanthracen-9-yl)-20-pyridin-3-yl-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,13,15,17,19-octaene;20-[6-(2-phenylimidazo[1,2-a]pyridin-3-yl)naphthalen-2-yl]-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene

20-naphthalen-1-yl-5-pyridin-3-yl-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17,19-nonaene;5-(10-phenylanthracen-9-yl)-20-pyridin-3-yl-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,13,15,17,19-octaene;20-[6-(2-phenylimidazo[1,2-a]pyridin-3-yl)naphthalen-2-yl]-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene (PubChem CID 159109574) has the molecular formula C111H67N13OS2 and a molecular weight of 1662.98 g/mol. Its IUPAC name is 20-naphthalen-1-yl-5-pyridin-3-yl-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17,19-nonaene;5-(10-phenylanthracen-9-yl)-20-pyridin-3-yl-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,13,15,17,19-octaene;20-[6-(2-phenylimidazo[1,2-a]pyridin-3-yl)naphthalen-2-yl]-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene.

Molecular Properties

• Compound Name: 20-naphthalen-1-yl-5-pyridin-3-yl-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17,19-nonaene;5-(10-phenylanthracen-9-yl)-20-pyridin-3-yl-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,13,15,17,19-octaene;20-[6-(2-phenylimidazo[1,2-a]pyridin-3-yl)naphthalen-2-yl]-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene
• PubChem CID: 159109574
• Molecular Formula: C111H67N13OS2
• Molecular Weight: 1662.98 g/mol
• Exact Mass: 1661.50
• IUPAC Name: 20-naphthalen-1-yl-5-pyridin-3-yl-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17,19-nonaene;5-(10-phenylanthracen-9-yl)-20-pyridin-3-yl-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,13,15,17,19-octaene;20-[6-(2-phenylimidazo[1,2-a]pyridin-3-yl)naphthalen-2-yl]-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene
• SMILES: c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)N3c5c(-c6cccnc6)nc6ccccc6c5NC3O4)c3ccccc23)cc1.c1ccc(-c2nc3ccccn3c2-c2ccc3cc(-c4nc5ccccc5c5nc6sc7ccccc7n6c45)ccc3c2)cc1.c1cncc(-c2ccc3sc4nc5c6ccccc6nc(-c6cccc7ccccc67)c5n4c3c2)c1
• InChI: InChI=1S/C41H26N4O.C39H23N5S.C31H18N4S/c1-2-11-25(12-3-1)36-28-14-4-6-16-30(28)37(31-17-7-5-15-29(31)36)26-20-21-35-34(23-26)45-40-38(27-13-10-22-42-24-27)43-33-19-9-8-18-32(33)39(40)44-41(45)46-35;1-2-10-24(11-3-1)34-37(43-21-9-8-16-33(43)41-34)28-20-18-25-22-27(19-17-26(25)23-28)35-38-36(29-12-4-5-13-30(29)40-35)42-39-44(38)31-14-6-7-15-32(31)45-39;1-2-10-22-19(7-1)8-5-12-23(22)28-30-29(24-11-3-4-13-25(24)33-28)34-31-35(30)26-17-20(14-15-27(26)36-31)21-9-6-16-32-18-21/h1-24,41,44H;1-23H;1-18H
• InChIKey: KEHVWMFWNOHCEY-UHFFFAOYSA-N
• XLogP: 28.36
• TPSA: 140.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1662.98
LogP ≤ 5	28.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20-naphthalen-1-yl-5-pyridin-3-yl-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17,19-nonaene;5-(10-phenylanthracen-9-yl)-20-pyridin-3-yl-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,13,15,17,19-octaene;20-[6-(2-phenylimidazo[1,2-a]pyridin-3-yl)naphthalen-2-yl]-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene?

The IUPAC name of 20-naphthalen-1-yl-5-pyridin-3-yl-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17,19-nonaene;5-(10-phenylanthracen-9-yl)-20-pyridin-3-yl-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,13,15,17,19-octaene;20-[6-(2-phenylimidazo[1,2-a]pyridin-3-yl)naphthalen-2-yl]-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene (CID 159109574) is 20-naphthalen-1-yl-5-pyridin-3-yl-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17,19-nonaene;5-(10-phenylanthracen-9-yl)-20-pyridin-3-yl-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,13,15,17,19-octaene;20-[6-(2-phenylimidazo[1,2-a]pyridin-3-yl)naphthalen-2-yl]-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene.

What is the SMILES notation for 20-naphthalen-1-yl-5-pyridin-3-yl-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17,19-nonaene;5-(10-phenylanthracen-9-yl)-20-pyridin-3-yl-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,13,15,17,19-octaene;20-[6-(2-phenylimidazo[1,2-a]pyridin-3-yl)naphthalen-2-yl]-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene?

The canonical SMILES for 20-naphthalen-1-yl-5-pyridin-3-yl-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17,19-nonaene;5-(10-phenylanthracen-9-yl)-20-pyridin-3-yl-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,13,15,17,19-octaene;20-[6-(2-phenylimidazo[1,2-a]pyridin-3-yl)naphthalen-2-yl]-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene is c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)N3c5c(-c6cccnc6)nc6ccccc6c5NC3O4)c3ccccc23)cc1.c1ccc(-c2nc3ccccn3c2-c2ccc3cc(-c4nc5ccccc5c5nc6sc7ccccc7n6c45)ccc3c2)cc1.c1cncc(-c2ccc3sc4nc5c6ccccc6nc(-c6cccc7ccccc67)c5n4c3c2)c1.

What is the InChIKey of 20-naphthalen-1-yl-5-pyridin-3-yl-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17,19-nonaene;5-(10-phenylanthracen-9-yl)-20-pyridin-3-yl-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,13,15,17,19-octaene;20-[6-(2-phenylimidazo[1,2-a]pyridin-3-yl)naphthalen-2-yl]-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene?

The InChIKey is KEHVWMFWNOHCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N4O.C39H23N5S.C31H18N4S/c1-2-11-25(12-3-1)36-28-14-4-6-16-30(28)37(31-17-7-5-15-29(31)36)26-20-21-35-34(23-26)45-40-38(27-13-10-22-42-24-27)43-33-19-9-8-18-32(33)39(40)44-41(45)46-35;1-2-10-24(11-3-1)34-37(43-21-9-8-16-33(43)41-34)28-20-18-25-22-27(19-17-26(25)23-28)35-38-36(29-12-4-5-13-30(29)40-35)42-39-44(38)31-14-6-7-15-32(31)45-39;1-2-10-22-19(7-1)8-5-12-23(22)28-30-29(24-11-3-4-13-25(24)33-28)34-31-35(30)26-17-20(14-15-27(26)36-31)21-9-6-16-32-18-21/h1-24,41,44H;1-23H;1-18H.

What are the key properties of 20-naphthalen-1-yl-5-pyridin-3-yl-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17,19-nonaene;5-(10-phenylanthracen-9-yl)-20-pyridin-3-yl-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,13,15,17,19-octaene;20-[6-(2-phenylimidazo[1,2-a]pyridin-3-yl)naphthalen-2-yl]-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene?

20-naphthalen-1-yl-5-pyridin-3-yl-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17,19-nonaene;5-(10-phenylanthracen-9-yl)-20-pyridin-3-yl-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,13,15,17,19-octaene;20-[6-(2-phenylimidazo[1,2-a]pyridin-3-yl)naphthalen-2-yl]-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene has a molecular weight of 1662.98 g/mol, XLogP of 28.36, 8 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 20-naphthalen-1-yl-5-pyridin-3-yl-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17,19-nonaene;5-(10-phenylanthracen-9-yl)-20-pyridin-3-yl-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,13,15,17,19-octaene;20-[6-(2-phenylimidazo[1,2-a]pyridin-3-yl)naphthalen-2-yl]-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene is sourced from PubChem (CID 159109574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).