14-(3-phenylphenyl)-5-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene

C57H38N4O — CID 163865262

About 14-(3-phenylphenyl)-5-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene

14-(3-phenylphenyl)-5-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene (PubChem CID 163865262) has the molecular formula C57H38N4O and a molecular weight of 794.96 g/mol. Its IUPAC name is 14-(3-phenylphenyl)-5-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene.

Molecular Properties

• Compound Name: 14-(3-phenylphenyl)-5-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene
• PubChem CID: 163865262
• Molecular Formula: C57H38N4O
• Molecular Weight: 794.96 g/mol
• Exact Mass: 794.30
• IUPAC Name: 14-(3-phenylphenyl)-5-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene
• SMILES: C1=CC2C(c3ccccc3N2c2cccc(-c3ccccc3)c2)c2c1oc1ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc(-c5ccccc5)c4)n3)cc21
• InChI: InChI=1S/C57H38N4O/c1-4-14-37(15-5-1)40-26-28-41(29-27-40)55-58-56(44-22-12-20-42(34-44)38-16-6-2-7-17-38)60-57(59-55)45-30-32-51-48(36-45)54-52(62-51)33-31-50-53(54)47-24-10-11-25-49(47)61(50)46-23-13-21-43(35-46)39-18-8-3-9-19-39/h1-36,50,53H
• InChIKey: YYJHSQVUMJCTSY-UHFFFAOYSA-N
• XLogP: 14.30
• TPSA: 55.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.96
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 14-(3-phenylphenyl)-5-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene?

The IUPAC name of 14-(3-phenylphenyl)-5-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene (CID 163865262) is 14-(3-phenylphenyl)-5-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene.

What is the SMILES notation for 14-(3-phenylphenyl)-5-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene?

The canonical SMILES for 14-(3-phenylphenyl)-5-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene is C1=CC2C(c3ccccc3N2c2cccc(-c3ccccc3)c2)c2c1oc1ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc(-c5ccccc5)c4)n3)cc21.

What is the InChIKey of 14-(3-phenylphenyl)-5-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene?

The InChIKey is YYJHSQVUMJCTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N4O/c1-4-14-37(15-5-1)40-26-28-41(29-27-40)55-58-56(44-22-12-20-42(34-44)38-16-6-2-7-17-38)60-57(59-55)45-30-32-51-48(36-45)54-52(62-51)33-31-50-53(54)47-24-10-11-25-49(47)61(50)46-23-13-21-43(35-46)39-18-8-3-9-19-39/h1-36,50,53H.

What are the key properties of 14-(3-phenylphenyl)-5-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene?

14-(3-phenylphenyl)-5-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene has a molecular weight of 794.96 g/mol, XLogP of 14.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(3-phenylphenyl)-5-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene is sourced from PubChem (CID 163865262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).