12-[4-(4-dibenzofuran-2-yl-6-dibenzothiophen-2-ylpyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-naphthalen-2-yl-6-(9-phenylcarbazol-3-yl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C166H100N10O2S — CID 157067778

About 12-[4-(4-dibenzofuran-2-yl-6-dibenzothiophen-2-ylpyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-naphthalen-2-yl-6-(9-phenylcarbazol-3-yl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[4-(4-dibenzofuran-2-yl-6-dibenzothiophen-2-ylpyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-naphthalen-2-yl-6-(9-phenylcarbazol-3-yl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 157067778) has the molecular formula C166H100N10O2S and a molecular weight of 2298.76 g/mol. Its IUPAC name is 12-[4-(4-dibenzofuran-2-yl-6-dibenzothiophen-2-ylpyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-naphthalen-2-yl-6-(9-phenylcarbazol-3-yl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[4-(4-dibenzofuran-2-yl-6-dibenzothiophen-2-ylpyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-naphthalen-2-yl-6-(9-phenylcarbazol-3-yl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 157067778
• Molecular Formula: C166H100N10O2S
• Molecular Weight: 2298.76 g/mol
• Exact Mass: 2296.78
• IUPAC Name: 12-[4-(4-dibenzofuran-2-yl-6-dibenzothiophen-2-ylpyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-naphthalen-2-yl-6-(9-phenylcarbazol-3-yl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: c1ccc(-c2ccc(-c3cc(-c4cccc5c4oc4ccccc45)nc(-c4ccc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)cc4)n3)cc2)cc1.c1ccc(-n2c3ccccc3c3cc(-c4cc(-c5ccc6ccccc6c5)nc(-c5ccc(-n6c7ccc8ccccc8c7c7c8ccccc8ccc76)cc5)n4)ccc32)cc1.c1ccc2c(c1)ccc1c2c2c3ccccc3ccc2n1-c1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)cc(-c3ccc4sc5ccccc5c4c3)n2)cc1
• InChI: InChI=1S/C58H36N4.C54H31N3OS.C54H33N3O/c1-2-16-44(17-3-1)61-52-21-11-10-20-48(52)49-35-43(28-31-53(49)61)51-36-50(42-23-22-37-12-4-5-15-41(37)34-42)59-58(60-51)40-24-29-45(30-25-40)62-54-32-26-38-13-6-8-18-46(38)56(54)57-47-19-9-7-14-39(47)27-33-55(57)62;1-3-11-38-32(9-1)19-25-46-52(38)53-39-12-4-2-10-33(39)20-26-47(53)57(46)37-23-17-34(18-24-37)54-55-44(35-21-27-49-42(29-35)40-13-5-7-15-48(40)58-49)31-45(56-54)36-22-28-51-43(30-36)41-14-6-8-16-50(41)59-51;1-2-11-34(12-3-1)35-21-23-38(24-22-35)46-33-47(45-19-10-18-44-43-17-8-9-20-50(43)58-53(44)45)56-54(55-46)39-25-29-40(30-26-39)57-48-31-27-36-13-4-6-15-41(36)51(48)52-42-16-7-5-14-37(42)28-32-49(52)57/h1-36H;1-31H;1-33H
• InChIKey: ACBPSJFHUZXLFL-UHFFFAOYSA-N
• XLogP: 44.73
• TPSA: 123.34 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2298.76
LogP ≤ 5	44.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-dibenzofuran-2-yl-6-dibenzothiophen-2-ylpyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-naphthalen-2-yl-6-(9-phenylcarbazol-3-yl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 12-[4-(4-dibenzofuran-2-yl-6-dibenzothiophen-2-ylpyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-naphthalen-2-yl-6-(9-phenylcarbazol-3-yl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 157067778) is 12-[4-(4-dibenzofuran-2-yl-6-dibenzothiophen-2-ylpyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-naphthalen-2-yl-6-(9-phenylcarbazol-3-yl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 12-[4-(4-dibenzofuran-2-yl-6-dibenzothiophen-2-ylpyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-naphthalen-2-yl-6-(9-phenylcarbazol-3-yl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 12-[4-(4-dibenzofuran-2-yl-6-dibenzothiophen-2-ylpyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-naphthalen-2-yl-6-(9-phenylcarbazol-3-yl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc(-c2ccc(-c3cc(-c4cccc5c4oc4ccccc45)nc(-c4ccc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)cc4)n3)cc2)cc1.c1ccc(-n2c3ccccc3c3cc(-c4cc(-c5ccc6ccccc6c5)nc(-c5ccc(-n6c7ccc8ccccc8c7c7c8ccccc8ccc76)cc5)n4)ccc32)cc1.c1ccc2c(c1)ccc1c2c2c3ccccc3ccc2n1-c1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)cc(-c3ccc4sc5ccccc5c4c3)n2)cc1.

What is the InChIKey of 12-[4-(4-dibenzofuran-2-yl-6-dibenzothiophen-2-ylpyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-naphthalen-2-yl-6-(9-phenylcarbazol-3-yl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is ACBPSJFHUZXLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N4.C54H31N3OS.C54H33N3O/c1-2-16-44(17-3-1)61-52-21-11-10-20-48(52)49-35-43(28-31-53(49)61)51-36-50(42-23-22-37-12-4-5-15-41(37)34-42)59-58(60-51)40-24-29-45(30-25-40)62-54-32-26-38-13-6-8-18-46(38)56(54)57-47-19-9-7-14-39(47)27-33-55(57)62;1-3-11-38-32(9-1)19-25-46-52(38)53-39-12-4-2-10-33(39)20-26-47(53)57(46)37-23-17-34(18-24-37)54-55-44(35-21-27-49-42(29-35)40-13-5-7-15-48(40)58-49)31-45(56-54)36-22-28-51-43(30-36)41-14-6-8-16-50(41)59-51;1-2-11-34(12-3-1)35-21-23-38(24-22-35)46-33-47(45-19-10-18-44-43-17-8-9-20-50(43)58-53(44)45)56-54(55-46)39-25-29-40(30-26-39)57-48-31-27-36-13-4-6-15-41(36)51(48)52-42-16-7-5-14-37(42)28-32-49(52)57/h1-36H;1-31H;1-33H.

What are the key properties of 12-[4-(4-dibenzofuran-2-yl-6-dibenzothiophen-2-ylpyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-naphthalen-2-yl-6-(9-phenylcarbazol-3-yl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

12-[4-(4-dibenzofuran-2-yl-6-dibenzothiophen-2-ylpyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-naphthalen-2-yl-6-(9-phenylcarbazol-3-yl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 2298.76 g/mol, XLogP of 44.73, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(4-dibenzofuran-2-yl-6-dibenzothiophen-2-ylpyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-naphthalen-2-yl-6-(9-phenylcarbazol-3-yl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 157067778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).