5-(2,6-diphenylpyrimidin-4-yl)-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene;5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene

C140H87N13O3 — CID 165034979

About 5-(2,6-diphenylpyrimidin-4-yl)-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene;5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene

5-(2,6-diphenylpyrimidin-4-yl)-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene;5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene (PubChem CID 165034979) has the molecular formula C140H87N13O3 and a molecular weight of 1999.32 g/mol. Its IUPAC name is 5-(2,6-diphenylpyrimidin-4-yl)-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene;5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene.

Molecular Properties

• Compound Name: 5-(2,6-diphenylpyrimidin-4-yl)-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene;5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene
• PubChem CID: 165034979
• Molecular Formula: C140H87N13O3
• Molecular Weight: 1999.32 g/mol
• Exact Mass: 1997.71
• IUPAC Name: 5-(2,6-diphenylpyrimidin-4-yl)-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene;5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene
• SMILES: c1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)c4c6c(oc4n5-c4ccccc4)c(-c4ccccc4)nc4ccccc46)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccc4c(c3)c3c5c(oc3n4-c3ccccc3)c(-c3ccccc3)nc3ccccc35)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3c5c(oc3n4-c3ccccc3)c(-c3ccccc3)nc3ccccc35)n2)cc1
• InChI: InChI=1S/C51H32N4O.C45H28N4O.C44H27N5O/c1-5-15-34(16-6-1)43-32-44(54-50(53-43)37-19-9-3-10-20-37)35-27-25-33(26-28-35)38-29-30-45-41(31-38)47-46-40-23-13-14-24-42(40)52-48(36-17-7-2-8-18-36)49(46)56-51(47)55(45)39-21-11-4-12-22-39;1-5-15-29(16-6-1)37-28-38(48-44(47-37)31-19-9-3-10-20-31)32-25-26-39-35(27-32)41-40-34-23-13-14-24-36(34)46-42(30-17-7-2-8-18-30)43(40)50-45(41)49(39)33-21-11-4-12-22-33;1-5-15-28(16-6-1)39-40-37(33-23-13-14-24-35(33)45-39)38-34-27-31(25-26-36(34)49(44(38)50-40)32-21-11-4-12-22-32)43-47-41(29-17-7-2-8-18-29)46-42(48-43)30-19-9-3-10-20-30/h1-32H;1-28H;1-27H
• InChIKey: NFYUKOSLTPEEJY-UHFFFAOYSA-N
• XLogP: 35.67
• TPSA: 183.11 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1999.32
LogP ≤ 5	35.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-diphenylpyrimidin-4-yl)-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene;5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene?

The IUPAC name of 5-(2,6-diphenylpyrimidin-4-yl)-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene;5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene (CID 165034979) is 5-(2,6-diphenylpyrimidin-4-yl)-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene;5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene.

What is the SMILES notation for 5-(2,6-diphenylpyrimidin-4-yl)-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene;5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene?

The canonical SMILES for 5-(2,6-diphenylpyrimidin-4-yl)-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene;5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene is c1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)c4c6c(oc4n5-c4ccccc4)c(-c4ccccc4)nc4ccccc46)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccc4c(c3)c3c5c(oc3n4-c3ccccc3)c(-c3ccccc3)nc3ccccc35)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3c5c(oc3n4-c3ccccc3)c(-c3ccccc3)nc3ccccc35)n2)cc1.

What is the InChIKey of 5-(2,6-diphenylpyrimidin-4-yl)-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene;5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene?

The InChIKey is NFYUKOSLTPEEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4O.C45H28N4O.C44H27N5O/c1-5-15-34(16-6-1)43-32-44(54-50(53-43)37-19-9-3-10-20-37)35-27-25-33(26-28-35)38-29-30-45-41(31-38)47-46-40-23-13-14-24-42(40)52-48(36-17-7-2-8-18-36)49(46)56-51(47)55(45)39-21-11-4-12-22-39;1-5-15-29(16-6-1)37-28-38(48-44(47-37)31-19-9-3-10-20-31)32-25-26-39-35(27-32)41-40-34-23-13-14-24-36(34)46-42(30-17-7-2-8-18-30)43(40)50-45(41)49(39)33-21-11-4-12-22-33;1-5-15-28(16-6-1)39-40-37(33-23-13-14-24-35(33)45-39)38-34-27-31(25-26-36(34)49(44(38)50-40)32-21-11-4-12-22-32)43-47-41(29-17-7-2-8-18-29)46-42(48-43)30-19-9-3-10-20-30/h1-32H;1-28H;1-27H.

What are the key properties of 5-(2,6-diphenylpyrimidin-4-yl)-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene;5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene?

5-(2,6-diphenylpyrimidin-4-yl)-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene;5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene has a molecular weight of 1999.32 g/mol, XLogP of 35.67, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,6-diphenylpyrimidin-4-yl)-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene;5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,13-diphenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3(8),4,6,13,15,17,19-nonaene is sourced from PubChem (CID 165034979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).