15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-4-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaene;15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene;15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-5-phenyl-1,5-diazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene;15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene

C169H120N14O2S — CID 158480538

About 15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-4-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaene;15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene;15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-5-phenyl-1,5-diazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene;15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene

15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-4-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaene;15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene;15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-5-phenyl-1,5-diazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene;15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene (PubChem CID 158480538) has the molecular formula C169H120N14O2S and a molecular weight of 2410.98 g/mol. Its IUPAC name is 15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-4-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaene;15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene;15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-5-phenyl-1,5-diazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene;15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene.

Molecular Properties

• Compound Name: 15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-4-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaene;15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene;15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-5-phenyl-1,5-diazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene;15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene
• PubChem CID: 158480538
• Molecular Formula: C169H120N14O2S
• Molecular Weight: 2410.98 g/mol
• Exact Mass: 2408.94
• IUPAC Name: 15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-4-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaene;15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene;15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-5-phenyl-1,5-diazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene;15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene
• SMILES: CC1(C)c2cccc3c4cc(-c5cccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)c5)ccc4n(c23)-c2ccn(-c3ccccc3)c21.CC1(C)c2cocc2-n2c3ccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3c3cccc1c32.CC1(C)c2occc2-n2c3ccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3c3cccc1c32.CC1(C)c2sccc2-n2c3ccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3c3cccc1c32
• InChI: InChI=1S/C47H34N4.2C41H29N3O.C40H28N4S/c1-47(2)39-23-13-22-37-38-29-34(24-25-42(38)51(44(37)39)43-26-27-50(45(43)47)36-20-10-5-11-21-36)33-18-12-19-35(28-33)46-48-40(31-14-6-3-7-15-31)30-41(49-46)32-16-8-4-9-17-32;1-41(2)33-18-10-17-31-32-22-29(19-20-37(32)44(39(31)33)38-25-45-24-34(38)41)28-15-9-16-30(21-28)36-23-35(26-11-5-3-6-12-26)42-40(43-36)27-13-7-4-8-14-27;1-41(2)33-18-10-17-31-32-24-29(19-20-36(32)44(38(31)33)37-21-22-45-39(37)41)28-15-9-16-30(23-28)35-25-34(26-11-5-3-6-12-26)42-40(43-35)27-13-7-4-8-14-27;1-40(2)32-18-10-17-30-31-24-28(19-20-33(31)44(35(30)32)34-21-22-45-36(34)40)27-15-9-16-29(23-27)39-42-37(25-11-5-3-6-12-25)41-38(43-39)26-13-7-4-8-14-26/h3-30H,1-2H3;2*3-25H,1-2H3;3-24H,1-2H3
• InChIKey: HHLSWLQABSUXDP-UHFFFAOYSA-N
• XLogP: 42.96
• TPSA: 166.94 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2410.98
LogP ≤ 5	42.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-4-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaene;15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene;15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-5-phenyl-1,5-diazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene;15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene?

The IUPAC name of 15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-4-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaene;15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene;15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-5-phenyl-1,5-diazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene;15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene (CID 158480538) is 15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-4-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaene;15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene;15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-5-phenyl-1,5-diazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene;15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene.

What is the SMILES notation for 15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-4-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaene;15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene;15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-5-phenyl-1,5-diazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene;15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene?

The canonical SMILES for 15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-4-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaene;15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene;15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-5-phenyl-1,5-diazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene;15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene is CC1(C)c2cccc3c4cc(-c5cccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)c5)ccc4n(c23)-c2ccn(-c3ccccc3)c21.CC1(C)c2cocc2-n2c3ccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3c3cccc1c32.CC1(C)c2occc2-n2c3ccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3c3cccc1c32.CC1(C)c2sccc2-n2c3ccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3c3cccc1c32.

What is the InChIKey of 15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-4-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaene;15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene;15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-5-phenyl-1,5-diazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene;15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene?

The InChIKey is HHLSWLQABSUXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34N4.2C41H29N3O.C40H28N4S/c1-47(2)39-23-13-22-37-38-29-34(24-25-42(38)51(44(37)39)43-26-27-50(45(43)47)36-20-10-5-11-21-36)33-18-12-19-35(28-33)46-48-40(31-14-6-3-7-15-31)30-41(49-46)32-16-8-4-9-17-32;1-41(2)33-18-10-17-31-32-22-29(19-20-37(32)44(39(31)33)38-25-45-24-34(38)41)28-15-9-16-30(21-28)36-23-35(26-11-5-3-6-12-26)42-40(43-36)27-13-7-4-8-14-27;1-41(2)33-18-10-17-31-32-24-29(19-20-36(32)44(38(31)33)37-21-22-45-39(37)41)28-15-9-16-30(23-28)35-25-34(26-11-5-3-6-12-26)42-40(43-35)27-13-7-4-8-14-27;1-40(2)32-18-10-17-30-31-24-28(19-20-33(31)44(35(30)32)34-21-22-45-36(34)40)27-15-9-16-29(23-27)39-42-37(25-11-5-3-6-12-25)41-38(43-39)26-13-7-4-8-14-26/h3-30H,1-2H3;2*3-25H,1-2H3;3-24H,1-2H3.

What are the key properties of 15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-4-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaene;15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene;15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-5-phenyl-1,5-diazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene;15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene?

15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-4-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaene;15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene;15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-5-phenyl-1,5-diazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene;15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene has a molecular weight of 2410.98 g/mol, XLogP of 42.96, 17 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-4-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaene;15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene;15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-5-phenyl-1,5-diazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene;15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene is sourced from PubChem (CID 158480538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).