20-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenyl-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene;20-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-phenyl-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene

C101H63N9O2 — CID 165086001

About 20-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenyl-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene;20-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-phenyl-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene

20-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenyl-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene;20-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-phenyl-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene (PubChem CID 165086001) has the molecular formula C101H63N9O2 and a molecular weight of 1434.68 g/mol. Its IUPAC name is 20-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenyl-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene;20-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-phenyl-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene.

Molecular Properties

• Compound Name: 20-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenyl-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene;20-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-phenyl-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
• PubChem CID: 165086001
• Molecular Formula: C101H63N9O2
• Molecular Weight: 1434.68 g/mol
• Exact Mass: 1433.51
• IUPAC Name: 20-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenyl-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene;20-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-phenyl-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
• SMILES: c1ccc(-c2cc(-c3ccc(-c4cccc(-c5nc6ccccc6c6oc7c8ccccc8n(-c8ccccc8)c7c56)c4)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4-c4nc5ccccc5c5oc6c7ccccc7n(-c7ccccc7)c6c45)cc3)n2)cc1
• InChI: InChI=1S/C51H32N4O.C50H31N5O/c1-4-15-34(16-5-1)43-32-44(54-51(53-43)36-17-6-2-7-18-36)35-29-27-33(28-30-35)37-19-14-20-38(31-37)47-46-48-50(56-49(46)40-23-10-12-25-42(40)52-47)41-24-11-13-26-45(41)55(48)39-21-8-3-9-22-39;1-4-16-33(17-5-1)48-52-49(34-18-6-2-7-19-34)54-50(53-48)35-30-28-32(29-31-35)37-22-10-11-23-38(37)44-43-45-47(56-46(43)39-24-12-14-26-41(39)51-44)40-25-13-15-27-42(40)55(45)36-20-8-3-9-21-36/h1-32H;1-31H
• InChIKey: VXLMYIXRETWPRK-UHFFFAOYSA-N
• XLogP: 25.80
• TPSA: 126.37 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1434.68
LogP ≤ 5	25.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 20-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenyl-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene;20-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-phenyl-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene?

The IUPAC name of 20-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenyl-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene;20-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-phenyl-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene (CID 165086001) is 20-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenyl-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene;20-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-phenyl-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene.

What is the SMILES notation for 20-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenyl-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene;20-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-phenyl-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene?

The canonical SMILES for 20-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenyl-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene;20-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-phenyl-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene is c1ccc(-c2cc(-c3ccc(-c4cccc(-c5nc6ccccc6c6oc7c8ccccc8n(-c8ccccc8)c7c56)c4)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4-c4nc5ccccc5c5oc6c7ccccc7n(-c7ccccc7)c6c45)cc3)n2)cc1.

What is the InChIKey of 20-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenyl-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene;20-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-phenyl-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene?

The InChIKey is VXLMYIXRETWPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4O.C50H31N5O/c1-4-15-34(16-5-1)43-32-44(54-51(53-43)36-17-6-2-7-18-36)35-29-27-33(28-30-35)37-19-14-20-38(31-37)47-46-48-50(56-49(46)40-23-10-12-25-42(40)52-47)41-24-11-13-26-45(41)55(48)39-21-8-3-9-22-39;1-4-16-33(17-5-1)48-52-49(34-18-6-2-7-19-34)54-50(53-48)35-30-28-32(29-31-35)37-22-10-11-23-38(37)44-43-45-47(56-46(43)39-24-12-14-26-41(39)51-44)40-25-13-15-27-42(40)55(45)36-20-8-3-9-21-36/h1-32H;1-31H.

What are the key properties of 20-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenyl-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene;20-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-phenyl-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene?

20-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenyl-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene;20-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-phenyl-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene has a molecular weight of 1434.68 g/mol, XLogP of 25.80, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenyl-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene;20-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-phenyl-11-oxa-3,19-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene is sourced from PubChem (CID 165086001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).