4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-4-yl)-2-pyridinyl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C68H40N6O2 — CID 153460342

About 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-4-yl)-2-pyridinyl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-4-yl)-2-pyridinyl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 153460342) has the molecular formula C68H40N6O2 and a molecular weight of 973.11 g/mol. Its IUPAC name is 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-4-yl)-2-pyridinyl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-4-yl)-2-pyridinyl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 153460342
• Molecular Formula: C68H40N6O2
• Molecular Weight: 973.11 g/mol
• Exact Mass: 972.32
• IUPAC Name: 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-4-yl)-2-pyridinyl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cccc5oc6ccc7c(c8ccccc8n7-c7ccccc7)c6c45)cnc3-c3cccc4oc5ccc6c(c7ccccc7n6-c6ccccc6)c5c34)n2)cc1
• InChI: InChI=1S/C68H40N6O2/c1-5-19-41(20-6-1)66-70-67(42-21-7-2-8-22-42)72-68(71-66)50-39-43(46-29-17-33-55-61(46)63-57(75-55)37-35-53-59(63)47-27-13-15-31-51(47)73(53)44-23-9-3-10-24-44)40-69-65(50)49-30-18-34-56-62(49)64-58(76-56)38-36-54-60(64)48-28-14-16-32-52(48)74(54)45-25-11-4-12-26-45/h1-40H
• InChIKey: XFCGFTHCKKOHGE-UHFFFAOYSA-N
• XLogP: 17.59
• TPSA: 87.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.11
LogP ≤ 5	17.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-4-yl)-2-pyridinyl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-4-yl)-2-pyridinyl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 153460342) is 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-4-yl)-2-pyridinyl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-4-yl)-2-pyridinyl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-4-yl)-2-pyridinyl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cccc5oc6ccc7c(c8ccccc8n7-c7ccccc7)c6c45)cnc3-c3cccc4oc5ccc6c(c7ccccc7n6-c6ccccc6)c5c34)n2)cc1.

What is the InChIKey of 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-4-yl)-2-pyridinyl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is XFCGFTHCKKOHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H40N6O2/c1-5-19-41(20-6-1)66-70-67(42-21-7-2-8-22-42)72-68(71-66)50-39-43(46-29-17-33-55-61(46)63-57(75-55)37-35-53-59(63)47-27-13-15-31-51(47)73(53)44-23-9-3-10-24-44)40-69-65(50)49-30-18-34-56-62(49)64-58(76-56)38-36-54-60(64)48-28-14-16-32-52(48)74(54)45-25-11-4-12-26-45/h1-40H.

What are the key properties of 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-4-yl)-2-pyridinyl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-4-yl)-2-pyridinyl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 973.11 g/mol, XLogP of 17.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-4-yl)-2-pyridinyl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 153460342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).