11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

C176H108N12O3 — CID 163679241

About 11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (PubChem CID 163679241) has the molecular formula C176H108N12O3 and a molecular weight of 2438.88 g/mol. Its IUPAC name is 11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
• PubChem CID: 163679241
• Molecular Formula: C176H108N12O3
• Molecular Weight: 2438.88 g/mol
• Exact Mass: 2436.87
• IUPAC Name: 11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
• SMILES: c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(-c6nc7c8ccccc8ccc7c7c6oc6ccccc67)cc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1.c1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc6c7ccccc7ccc6c6c5oc5ccccc56)cc4)cc3)cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)n2)cc1.c1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc6c7ccccc7ccc6c6c5oc5ccccc56)cc4)cc3)nc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)n2)cc1
• InChI: InChI=1S/C59H36N4O.C59H37N3O.C58H35N5O/c1-2-14-42(15-3-1)59-60-50(36-51(61-59)43-16-12-17-44(35-43)63-52-22-9-6-19-46(52)47-20-7-10-23-53(47)63)40-29-25-37(26-30-40)38-27-31-41(32-28-38)56-58-55(48-21-8-11-24-54(48)64-58)49-34-33-39-13-4-5-18-45(39)57(49)62-56;1-3-11-38(12-4-1)40-19-27-45(28-20-40)52-37-53(61-59(60-52)48-33-25-41(26-34-48)39-13-5-2-6-14-39)46-29-21-42(22-30-46)43-23-31-47(32-24-43)56-58-55(50-17-9-10-18-54(50)63-58)51-36-35-44-15-7-8-16-49(44)57(51)62-56;1-2-14-40(15-3-1)56-60-57(62-58(61-56)42-16-12-17-43(35-42)63-49-22-9-6-19-45(49)46-20-7-10-23-50(46)63)41-31-27-37(28-32-41)36-25-29-39(30-26-36)53-55-52(47-21-8-11-24-51(47)64-55)48-34-33-38-13-4-5-18-44(38)54(48)59-53/h1-36H;1-37H;1-35H
• InChIKey: JJKLFDKEUYNASK-UHFFFAOYSA-N
• XLogP: 46.16
• TPSA: 178.18 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2438.88
LogP ≤ 5	46.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The IUPAC name of 11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (CID 163679241) is 11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.

What is the SMILES notation for 11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The canonical SMILES for 11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(-c6nc7c8ccccc8ccc7c7c6oc6ccccc67)cc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1.c1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc6c7ccccc7ccc6c6c5oc5ccccc56)cc4)cc3)cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)n2)cc1.c1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc6c7ccccc7ccc6c6c5oc5ccccc56)cc4)cc3)nc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)n2)cc1.

What is the InChIKey of 11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The InChIKey is JJKLFDKEUYNASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N4O.C59H37N3O.C58H35N5O/c1-2-14-42(15-3-1)59-60-50(36-51(61-59)43-16-12-17-44(35-43)63-52-22-9-6-19-46(52)47-20-7-10-23-53(47)63)40-29-25-37(26-30-40)38-27-31-41(32-28-38)56-58-55(48-21-8-11-24-54(48)64-58)49-34-33-39-13-4-5-18-45(39)57(49)62-56;1-3-11-38(12-4-1)40-19-27-45(28-20-40)52-37-53(61-59(60-52)48-33-25-41(26-34-48)39-13-5-2-6-14-39)46-29-21-42(22-30-46)43-23-31-47(32-24-43)56-58-55(50-17-9-10-18-54(50)63-58)51-36-35-44-15-7-8-16-49(44)57(51)62-56;1-2-14-40(15-3-1)56-60-57(62-58(61-56)42-16-12-17-43(35-42)63-49-22-9-6-19-45(49)46-20-7-10-23-50(46)63)41-31-27-37(28-32-41)36-25-29-39(30-26-36)53-55-52(47-21-8-11-24-51(47)64-55)48-34-33-38-13-4-5-18-44(38)54(48)59-53/h1-36H;1-37H;1-35H.

What are the key properties of 11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene has a molecular weight of 2438.88 g/mol, XLogP of 46.16, 19 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is sourced from PubChem (CID 163679241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).