11-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[2,6-di(dibenzofuran-1-yl)pyrimidin-4-yl]phenyl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

C165H95N9O6S — CID 158462493

About 11-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[2,6-di(dibenzofuran-1-yl)pyrimidin-4-yl]phenyl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

11-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[2,6-di(dibenzofuran-1-yl)pyrimidin-4-yl]phenyl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (PubChem CID 158462493) has the molecular formula C165H95N9O6S and a molecular weight of 2331.70 g/mol. Its IUPAC name is 11-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[2,6-di(dibenzofuran-1-yl)pyrimidin-4-yl]phenyl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 11-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[2,6-di(dibenzofuran-1-yl)pyrimidin-4-yl]phenyl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
• PubChem CID: 158462493
• Molecular Formula: C165H95N9O6S
• Molecular Weight: 2331.70 g/mol
• Exact Mass: 2329.71
• IUPAC Name: 11-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[2,6-di(dibenzofuran-1-yl)pyrimidin-4-yl]phenyl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc(-c3ccc(-c4cc5c(-c6ccccc6)nc6ccccc6c5c5c4oc4ccccc45)cc3)cc(-c3cccc4oc5ccccc5c34)n2)cc1.c1ccc(-c2nc(-c3ccc(-c4cc5c(-c6ccccc6)nc6ccccc6c5c5c4sc4ccccc45)cc3)cc(-c3cccc4oc5ccccc5c34)n2)cc1.c1ccc(-c2nc3ccccc3c3c2cc(-c2ccc(-c4cc(-c5cccc6oc7ccccc7c56)nc(-c5cccc6oc7ccccc7c56)n4)cc2)c2oc4ccccc4c23)cc1
• InChI: InChI=1S/C59H33N3O3.C53H31N3O2.C53H31N3OS/c1-2-14-36(15-3-1)57-44-32-43(58-56(41-19-7-11-25-50(41)65-58)55(44)37-16-4-8-22-45(37)60-57)34-28-30-35(31-29-34)46-33-47(38-20-12-26-51-53(38)39-17-5-9-23-48(39)63-51)62-59(61-46)42-21-13-27-52-54(42)40-18-6-10-24-49(40)64-52;1-3-14-34(15-4-1)51-41-30-40(52-50(39-20-9-12-24-46(39)58-52)49(41)36-18-7-10-22-42(36)54-51)32-26-28-33(29-27-32)43-31-44(56-53(55-43)35-16-5-2-6-17-35)37-21-13-25-47-48(37)38-19-8-11-23-45(38)57-47;1-3-14-34(15-4-1)51-41-30-40(52-50(39-20-9-12-25-47(39)58-52)49(41)36-18-7-10-22-42(36)54-51)32-26-28-33(29-27-32)43-31-44(56-53(55-43)35-16-5-2-6-17-35)37-21-13-24-46-48(37)38-19-8-11-23-45(38)57-46/h1-33H;2*1-31H
• InChIKey: HFISMCQLGGGMQU-UHFFFAOYSA-N
• XLogP: 45.30
• TPSA: 194.85 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2331.70
LogP ≤ 5	45.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[2,6-di(dibenzofuran-1-yl)pyrimidin-4-yl]phenyl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The IUPAC name of 11-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[2,6-di(dibenzofuran-1-yl)pyrimidin-4-yl]phenyl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (CID 158462493) is 11-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[2,6-di(dibenzofuran-1-yl)pyrimidin-4-yl]phenyl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.

What is the SMILES notation for 11-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[2,6-di(dibenzofuran-1-yl)pyrimidin-4-yl]phenyl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The canonical SMILES for 11-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[2,6-di(dibenzofuran-1-yl)pyrimidin-4-yl]phenyl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is c1ccc(-c2nc(-c3ccc(-c4cc5c(-c6ccccc6)nc6ccccc6c5c5c4oc4ccccc45)cc3)cc(-c3cccc4oc5ccccc5c34)n2)cc1.c1ccc(-c2nc(-c3ccc(-c4cc5c(-c6ccccc6)nc6ccccc6c5c5c4sc4ccccc45)cc3)cc(-c3cccc4oc5ccccc5c34)n2)cc1.c1ccc(-c2nc3ccccc3c3c2cc(-c2ccc(-c4cc(-c5cccc6oc7ccccc7c56)nc(-c5cccc6oc7ccccc7c56)n4)cc2)c2oc4ccccc4c23)cc1.

What is the InChIKey of 11-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[2,6-di(dibenzofuran-1-yl)pyrimidin-4-yl]phenyl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The InChIKey is HFISMCQLGGGMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H33N3O3.C53H31N3O2.C53H31N3OS/c1-2-14-36(15-3-1)57-44-32-43(58-56(41-19-7-11-25-50(41)65-58)55(44)37-16-4-8-22-45(37)60-57)34-28-30-35(31-29-34)46-33-47(38-20-12-26-51-53(38)39-17-5-9-23-48(39)63-51)62-59(61-46)42-21-13-27-52-54(42)40-18-6-10-24-49(40)64-52;1-3-14-34(15-4-1)51-41-30-40(52-50(39-20-9-12-24-46(39)58-52)49(41)36-18-7-10-22-42(36)54-51)32-26-28-33(29-27-32)43-31-44(56-53(55-43)35-16-5-2-6-17-35)37-21-13-25-47-48(37)38-19-8-11-23-45(38)57-47;1-3-14-34(15-4-1)51-41-30-40(52-50(39-20-9-12-25-47(39)58-52)49(41)36-18-7-10-22-42(36)54-51)32-26-28-33(29-27-32)43-31-44(56-53(55-43)35-16-5-2-6-17-35)37-21-13-24-46-48(37)38-19-8-11-23-45(38)57-46/h1-33H;2*1-31H.

What are the key properties of 11-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[2,6-di(dibenzofuran-1-yl)pyrimidin-4-yl]phenyl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

11-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[2,6-di(dibenzofuran-1-yl)pyrimidin-4-yl]phenyl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene has a molecular weight of 2331.70 g/mol, XLogP of 45.30, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[2,6-di(dibenzofuran-1-yl)pyrimidin-4-yl]phenyl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is sourced from PubChem (CID 158462493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).