22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene;22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

C136H89N13O — CID 158107047

About 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene;22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene;22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (PubChem CID 158107047) has the molecular formula C136H89N13O and a molecular weight of 1921.30 g/mol. Its IUPAC name is 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene;22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

Molecular Properties

• Compound Name: 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene;22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
• PubChem CID: 158107047
• Molecular Formula: C136H89N13O
• Molecular Weight: 1921.30 g/mol
• Exact Mass: 1919.73
• IUPAC Name: 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene;22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
• SMILES: c1ccc(-c2cc(-c3cccc(-n4c5c(c6ccccc64)-c4ccccc4Oc4ccccc4-5)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3cccc(-n4c5c(c6cnccc64)-c4ccccc4N(c4ccccc4)c4ccccc4-5)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5c(c6ccccc64)-c4ccccc4N(c4ccccc4)c4ccccc4-5)c3)n2)cc1
• InChI: InChI=1S/2C47H31N5.C42H27N3O/c1-4-17-32(18-5-1)45-48-46(33-19-6-2-7-20-33)50-47(49-45)34-21-16-24-36(31-34)52-41-29-14-11-26-38(41)43-37-25-10-13-28-40(37)51(35-22-8-3-9-23-35)42-30-15-12-27-39(42)44(43)52;1-4-15-32(16-5-1)40-30-41(50-47(49-40)33-17-6-2-7-18-33)34-19-14-22-36(29-34)52-44-27-28-48-31-39(44)45-37-23-10-12-25-42(37)51(35-20-8-3-9-21-35)43-26-13-11-24-38(43)46(45)52;1-3-14-28(15-4-1)35-27-36(44-42(43-35)29-16-5-2-6-17-29)30-18-13-19-31(26-30)45-37-23-10-7-20-32(37)40-33-21-8-11-24-38(33)46-39-25-12-9-22-34(39)41(40)45/h2*1-31H;1-27H
• InChIKey: FPYSBGDMPHUSGP-UHFFFAOYSA-N
• XLogP: 34.73
• TPSA: 133.62 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1921.30
LogP ≤ 5	34.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene;22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The IUPAC name of 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene;22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (CID 158107047) is 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene;22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

What is the SMILES notation for 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene;22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The canonical SMILES for 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene;22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is c1ccc(-c2cc(-c3cccc(-n4c5c(c6ccccc64)-c4ccccc4Oc4ccccc4-5)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3cccc(-n4c5c(c6cnccc64)-c4ccccc4N(c4ccccc4)c4ccccc4-5)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5c(c6ccccc64)-c4ccccc4N(c4ccccc4)c4ccccc4-5)c3)n2)cc1.

What is the InChIKey of 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene;22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The InChIKey is FPYSBGDMPHUSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C47H31N5.C42H27N3O/c1-4-17-32(18-5-1)45-48-46(33-19-6-2-7-20-33)50-47(49-45)34-21-16-24-36(31-34)52-41-29-14-11-26-38(41)43-37-25-10-13-28-40(37)51(35-22-8-3-9-23-35)42-30-15-12-27-39(42)44(43)52;1-4-15-32(16-5-1)40-30-41(50-47(49-40)33-17-6-2-7-18-33)34-19-14-22-36(29-34)52-44-27-28-48-31-39(44)45-37-23-10-12-25-42(37)51(35-20-8-3-9-21-35)43-26-13-11-24-38(43)46(45)52;1-3-14-28(15-4-1)35-27-36(44-42(43-35)29-16-5-2-6-17-29)30-18-13-19-31(26-30)45-37-23-10-7-20-32(37)40-33-21-8-11-24-38(33)46-39-25-12-9-22-34(39)41(40)45/h2*1-31H;1-27H.

What are the key properties of 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene;22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene;22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene has a molecular weight of 1921.30 g/mol, XLogP of 34.73, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene;22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is sourced from PubChem (CID 158107047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).