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

C158H113N13O2S — CID 158402676

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

15-(2,6-diphenylpyrimidin-4-yl)-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-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethyl-4-thia-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-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-4-phenyl-1,4-diazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaene (PubChem CID 158402676) has the molecular formula C158H113N13O2S and a molecular weight of 2257.80 g/mol. Its IUPAC name is 15-(2,6-diphenylpyrimidin-4-yl)-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-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethyl-4-thia-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-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-4-phenyl-1,4-diazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaene.

Molecular Properties

• Compound Name: 15-(2,6-diphenylpyrimidin-4-yl)-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-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethyl-4-thia-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-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-4-phenyl-1,4-diazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaene
• PubChem CID: 158402676
• Molecular Formula: C158H113N13O2S
• Molecular Weight: 2257.80 g/mol
• Exact Mass: 2255.89
• IUPAC Name: 15-(2,6-diphenylpyrimidin-4-yl)-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-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethyl-4-thia-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-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-4-phenyl-1,4-diazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaene
• SMILES: CC1(C)c2cn(-c3ccccc3)cc2-n2c3ccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3c3cccc1c32.CC1(C)c2cocc2-n2c3ccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3c3cccc1c32.CC1(C)c2cscc2-n2c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cccc1c32.CC1(C)c2occc2-n2c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cccc1c32
• InChI: InChI=1S/C47H34N4.C41H29N3O.C35H25N3O.C35H25N3S/c1-47(2)39-23-13-22-37-38-27-34(24-25-43(38)51(45(37)39)44-30-50(29-40(44)47)36-20-10-5-11-21-36)33-18-12-19-35(26-33)42-28-41(31-14-6-3-7-15-31)48-46(49-42)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;1-35(2)27-15-9-14-25-26-20-24(16-17-30(26)38(32(25)27)31-18-19-39-33(31)35)29-21-28(22-10-5-3-6-11-22)36-34(37-29)23-12-7-4-8-13-23;1-35(2)27-15-9-14-25-26-18-24(16-17-31(26)38(33(25)27)32-21-39-20-28(32)35)30-19-29(22-10-5-3-6-11-22)36-34(37-30)23-12-7-4-8-13-23/h3-30H,1-2H3;3-25H,1-2H3;2*3-21H,1-2H3
• InChIKey: GYHJCHFKHDCDMD-UHFFFAOYSA-N
• XLogP: 40.23
• TPSA: 154.05 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2257.80
LogP ≤ 5	40.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of 15-(2,6-diphenylpyrimidin-4-yl)-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-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethyl-4-thia-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-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-4-phenyl-1,4-diazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaene (CID 158402676) is 15-(2,6-diphenylpyrimidin-4-yl)-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-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethyl-4-thia-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-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-4-phenyl-1,4-diazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaene.

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

The canonical SMILES for 15-(2,6-diphenylpyrimidin-4-yl)-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-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethyl-4-thia-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-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-4-phenyl-1,4-diazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaene is CC1(C)c2cn(-c3ccccc3)cc2-n2c3ccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3c3cccc1c32.CC1(C)c2cocc2-n2c3ccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3c3cccc1c32.CC1(C)c2cscc2-n2c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cccc1c32.CC1(C)c2occc2-n2c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cccc1c32.

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

The InChIKey is GYHJCHFKHDCDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34N4.C41H29N3O.C35H25N3O.C35H25N3S/c1-47(2)39-23-13-22-37-38-27-34(24-25-43(38)51(45(37)39)44-30-50(29-40(44)47)36-20-10-5-11-21-36)33-18-12-19-35(26-33)42-28-41(31-14-6-3-7-15-31)48-46(49-42)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;1-35(2)27-15-9-14-25-26-20-24(16-17-30(26)38(32(25)27)31-18-19-39-33(31)35)29-21-28(22-10-5-3-6-11-22)36-34(37-29)23-12-7-4-8-13-23;1-35(2)27-15-9-14-25-26-18-24(16-17-31(26)38(33(25)27)32-21-39-20-28(32)35)30-19-29(22-10-5-3-6-11-22)36-34(37-30)23-12-7-4-8-13-23/h3-30H,1-2H3;3-25H,1-2H3;2*3-21H,1-2H3.

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

15-(2,6-diphenylpyrimidin-4-yl)-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-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethyl-4-thia-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-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-4-phenyl-1,4-diazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaene has a molecular weight of 2257.80 g/mol, XLogP of 40.23, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(2,6-diphenylpyrimidin-4-yl)-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-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethyl-4-thia-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-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-4-phenyl-1,4-diazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaene is sourced from PubChem (CID 158402676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).