2-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(4-phenylphenyl)-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-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(4-phenylphenyl)-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

C116H70N6O2S — CID 158836455

About 2-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(4-phenylphenyl)-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-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(4-phenylphenyl)-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-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(4-phenylphenyl)-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-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(4-phenylphenyl)-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 158836455) has the molecular formula C116H70N6O2S and a molecular weight of 1611.94 g/mol. Its IUPAC name is 2-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(4-phenylphenyl)-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-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(4-phenylphenyl)-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-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(4-phenylphenyl)-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-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(4-phenylphenyl)-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: 158836455
• Molecular Formula: C116H70N6O2S
• Molecular Weight: 1611.94 g/mol
• Exact Mass: 1610.53
• IUPAC Name: 2-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(4-phenylphenyl)-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-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(4-phenylphenyl)-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(-c2ccc(-c3nc4ccccc4c4c(-c5cccc(-c6cc(-c7ccc8ccccc8c7)nc(-c7ccccc7)n6)c5)c5c(cc34)oc3ccccc35)cc2)cc1.c1ccc(-c2ccc(-c3nc4ccccc4c4c(-c5cccc(-c6cc(-c7cccc8c7sc7ccccc78)nc(-c7ccccc7)n6)c5)c5c(cc34)oc3ccccc35)cc2)cc1
• InChI: InChI=1S/C59H35N3OS.C57H35N3O/c1-3-15-36(16-4-1)37-29-31-38(32-30-37)57-47-34-52-56(46-23-8-11-27-51(46)63-52)54(55(47)44-22-7-10-26-48(44)60-57)41-20-13-19-40(33-41)49-35-50(62-59(61-49)39-17-5-2-6-18-39)45-25-14-24-43-42-21-9-12-28-53(42)64-58(43)45;1-3-14-36(15-4-1)38-26-29-39(30-27-38)56-47-34-52-55(46-23-10-12-25-51(46)61-52)53(54(47)45-22-9-11-24-48(45)58-56)44-21-13-20-42(33-44)49-35-50(60-57(59-49)40-17-5-2-6-18-40)43-31-28-37-16-7-8-19-41(37)32-43/h1-35H;1-35H
• InChIKey: IXRVJQAFJVRGFU-UHFFFAOYSA-N
• XLogP: 31.68
• TPSA: 103.62 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1611.94
LogP ≤ 5	31.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(4-phenylphenyl)-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-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(4-phenylphenyl)-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-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(4-phenylphenyl)-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-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(4-phenylphenyl)-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 158836455) is 2-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(4-phenylphenyl)-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-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(4-phenylphenyl)-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-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(4-phenylphenyl)-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-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(4-phenylphenyl)-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-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(4-phenylphenyl)-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-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(4-phenylphenyl)-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(-c2ccc(-c3nc4ccccc4c4c(-c5cccc(-c6cc(-c7ccc8ccccc8c7)nc(-c7ccccc7)n6)c5)c5c(cc34)oc3ccccc35)cc2)cc1.c1ccc(-c2ccc(-c3nc4ccccc4c4c(-c5cccc(-c6cc(-c7cccc8c7sc7ccccc78)nc(-c7ccccc7)n6)c5)c5c(cc34)oc3ccccc35)cc2)cc1.

What is the InChIKey of 2-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(4-phenylphenyl)-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-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(4-phenylphenyl)-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 IXRVJQAFJVRGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H35N3OS.C57H35N3O/c1-3-15-36(16-4-1)37-29-31-38(32-30-37)57-47-34-52-56(46-23-8-11-27-51(46)63-52)54(55(47)44-22-7-10-26-48(44)60-57)41-20-13-19-40(33-41)49-35-50(62-59(61-49)39-17-5-2-6-18-39)45-25-14-24-43-42-21-9-12-28-53(42)64-58(43)45;1-3-14-36(15-4-1)38-26-29-39(30-27-38)56-47-34-52-55(46-23-10-12-25-51(46)61-52)53(54(47)45-22-9-11-24-48(45)58-56)44-21-13-20-42(33-44)49-35-50(60-57(59-49)40-17-5-2-6-18-40)43-31-28-37-16-7-8-19-41(37)32-43/h1-35H;1-35H.

What are the key properties of 2-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(4-phenylphenyl)-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-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(4-phenylphenyl)-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-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(4-phenylphenyl)-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-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(4-phenylphenyl)-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 1611.94 g/mol, XLogP of 31.68, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(4-phenylphenyl)-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-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(4-phenylphenyl)-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 158836455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).