2-[3-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[3-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[3-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C183H105N3O3S6 — CID 162192896

About 2-[3-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[3-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[3-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

2-[3-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[3-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[3-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 162192896) has the molecular formula C183H105N3O3S6 and a molecular weight of 2586.27 g/mol. Its IUPAC name is 2-[3-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[3-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[3-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 2-[3-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[3-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[3-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 162192896
• Molecular Formula: C183H105N3O3S6
• Molecular Weight: 2586.27 g/mol
• Exact Mass: 2583.65
• IUPAC Name: 2-[3-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[3-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[3-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc3ccccc3c3c(-c4cccc(-c5cc(-c6ccc7c(c6)sc6ccccc67)cc(-c6ccc7c(c6)sc6ccccc67)c5)c4)c4c(cc23)oc2ccccc24)cc1.c1ccc(-c2nc3ccccc3c3c(-c4cccc(-c5cc(-c6ccc7sc8ccccc8c7c6)cc(-c6ccc7sc8ccccc8c7c6)c5)c4)c4c(cc23)oc2ccccc24)cc1.c1ccc(-c2nc3ccccc3c3c(-c4cccc(-c5cc(-c6cccc7sc8ccccc8c67)cc(-c6cccc7sc8ccccc8c67)c5)c4)c4c(cc23)oc2ccccc24)cc1
• InChI: InChI=1S/3C61H35NOS2/c1-2-15-36(16-3-1)61-48-35-51-60(45-20-5-9-26-50(45)63-51)56(59(48)44-19-4-8-25-49(44)62-61)38-18-12-17-37(31-38)39-32-40(42-23-13-29-54-57(42)46-21-6-10-27-52(46)64-54)34-41(33-39)43-24-14-30-55-58(43)47-22-7-11-28-53(47)65-55;1-2-13-36(14-3-1)61-50-35-53-60(49-20-5-9-22-52(49)63-53)58(59(50)48-19-4-8-21-51(48)62-61)40-16-12-15-37(29-40)41-30-42(38-25-27-46-44-17-6-10-23-54(44)64-56(46)33-38)32-43(31-41)39-26-28-47-45-18-7-11-24-55(45)65-57(47)34-39;1-2-13-36(14-3-1)61-50-35-53-60(47-20-5-9-22-52(47)63-53)58(59(50)46-19-4-8-21-51(46)62-61)40-16-12-15-37(29-40)41-30-42(38-25-27-56-48(33-38)44-17-6-10-23-54(44)64-56)32-43(31-41)39-26-28-57-49(34-39)45-18-7-11-24-55(45)65-57/h3*1-35H
• InChIKey: ZQNXZJPASFSZTA-UHFFFAOYSA-N
• XLogP: 55.07
• TPSA: 78.09 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2586.27
LogP ≤ 5	55.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[3-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[3-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 2-[3-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[3-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[3-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 162192896) is 2-[3-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[3-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[3-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 2-[3-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[3-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[3-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 2-[3-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[3-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[3-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is c1ccc(-c2nc3ccccc3c3c(-c4cccc(-c5cc(-c6ccc7c(c6)sc6ccccc67)cc(-c6ccc7c(c6)sc6ccccc67)c5)c4)c4c(cc23)oc2ccccc24)cc1.c1ccc(-c2nc3ccccc3c3c(-c4cccc(-c5cc(-c6ccc7sc8ccccc8c7c6)cc(-c6ccc7sc8ccccc8c7c6)c5)c4)c4c(cc23)oc2ccccc24)cc1.c1ccc(-c2nc3ccccc3c3c(-c4cccc(-c5cc(-c6cccc7sc8ccccc8c67)cc(-c6cccc7sc8ccccc8c67)c5)c4)c4c(cc23)oc2ccccc24)cc1.

What is the InChIKey of 2-[3-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[3-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[3-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is ZQNXZJPASFSZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C61H35NOS2/c1-2-15-36(16-3-1)61-48-35-51-60(45-20-5-9-26-50(45)63-51)56(59(48)44-19-4-8-25-49(44)62-61)38-18-12-17-37(31-38)39-32-40(42-23-13-29-54-57(42)46-21-6-10-27-52(46)64-54)34-41(33-39)43-24-14-30-55-58(43)47-22-7-11-28-53(47)65-55;1-2-13-36(14-3-1)61-50-35-53-60(49-20-5-9-22-52(49)63-53)58(59(50)48-19-4-8-21-51(48)62-61)40-16-12-15-37(29-40)41-30-42(38-25-27-46-44-17-6-10-23-54(44)64-56(46)33-38)32-43(31-41)39-26-28-47-45-18-7-11-24-55(45)65-57(47)34-39;1-2-13-36(14-3-1)61-50-35-53-60(47-20-5-9-22-52(47)63-53)58(59(50)46-19-4-8-21-51(46)62-61)40-16-12-15-37(29-40)41-30-42(38-25-27-56-48(33-38)44-17-6-10-23-54(44)64-56)32-43(31-41)39-26-28-57-49(34-39)45-18-7-11-24-55(45)65-57/h3*1-35H.

What are the key properties of 2-[3-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[3-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[3-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

2-[3-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[3-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[3-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 2586.27 g/mol, XLogP of 55.07, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[3-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-[3-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 162192896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).