2-phenyl-4,6-bis(12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl)-1,3,5-triazine

C53H31N3O2 — CID 170183027

About 2-phenyl-4,6-bis(12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl)-1,3,5-triazine

2-phenyl-4,6-bis(12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl)-1,3,5-triazine (PubChem CID 170183027) has the molecular formula C53H31N3O2 and a molecular weight of 741.85 g/mol. Its IUPAC name is 2-phenyl-4,6-bis(12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-phenyl-4,6-bis(12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl)-1,3,5-triazine
• PubChem CID: 170183027
• Molecular Formula: C53H31N3O2
• Molecular Weight: 741.85 g/mol
• Exact Mass: 741.24
• IUPAC Name: 2-phenyl-4,6-bis(12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl)-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc4c(c3)Oc3ccc(-c5ccccc5)c5cccc-4c35)nc(-c3ccc4c(c3)Oc3ccc(-c5ccccc5)c5cccc-4c35)n2)cc1
• InChI: InChI=1S/C53H31N3O2/c1-4-12-32(13-5-1)37-26-28-45-49-41(37)18-10-20-43(49)39-24-22-35(30-47(39)57-45)52-54-51(34-16-8-3-9-17-34)55-53(56-52)36-23-25-40-44-21-11-19-42-38(33-14-6-2-7-15-33)27-29-46(50(42)44)58-48(40)31-36/h1-31H
• InChIKey: JOPAOGXTKLBLPZ-UHFFFAOYSA-N
• XLogP: 14.06
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.85
LogP ≤ 5	14.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4,6-bis(12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl)-1,3,5-triazine?

The IUPAC name of 2-phenyl-4,6-bis(12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl)-1,3,5-triazine (CID 170183027) is 2-phenyl-4,6-bis(12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl)-1,3,5-triazine.

What is the SMILES notation for 2-phenyl-4,6-bis(12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl)-1,3,5-triazine?

The canonical SMILES for 2-phenyl-4,6-bis(12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl)-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4c(c3)Oc3ccc(-c5ccccc5)c5cccc-4c35)nc(-c3ccc4c(c3)Oc3ccc(-c5ccccc5)c5cccc-4c35)n2)cc1.

What is the InChIKey of 2-phenyl-4,6-bis(12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl)-1,3,5-triazine?

The InChIKey is JOPAOGXTKLBLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N3O2/c1-4-12-32(13-5-1)37-26-28-45-49-41(37)18-10-20-43(49)39-24-22-35(30-47(39)57-45)52-54-51(34-16-8-3-9-17-34)55-53(56-52)36-23-25-40-44-21-11-19-42-38(33-14-6-2-7-15-33)27-29-46(50(42)44)58-48(40)31-36/h1-31H.

What are the key properties of 2-phenyl-4,6-bis(12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl)-1,3,5-triazine?

2-phenyl-4,6-bis(12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl)-1,3,5-triazine has a molecular weight of 741.85 g/mol, XLogP of 14.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-4,6-bis(12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl)-1,3,5-triazine is sourced from PubChem (CID 170183027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).