2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine

C37H23N3O — CID 164937287

About 2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine

2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 164937287) has the molecular formula C37H23N3O and a molecular weight of 525.61 g/mol. Its IUPAC name is 2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 164937287
• Molecular Formula: C37H23N3O
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.18
• IUPAC Name: 2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)-c4cccc6cccc(c46)O5)n3)cc2)cc1
• InChI: InChI=1S/C37H23N3O/c1-3-9-24(10-4-1)25-17-19-28(20-18-25)36-38-35(27-11-5-2-6-12-27)39-37(40-36)29-21-22-32-31(23-29)30-15-7-13-26-14-8-16-33(41-32)34(26)30/h1-23H
• InChIKey: CLTLYUZJTMGWSM-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 47.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (CID 164937287) is 2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)-c4cccc6cccc(c46)O5)n3)cc2)cc1.

What is the InChIKey of 2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?

The InChIKey is CLTLYUZJTMGWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N3O/c1-3-9-24(10-4-1)25-17-19-28(20-18-25)36-38-35(27-11-5-2-6-12-27)39-37(40-36)29-21-22-32-31(23-29)30-15-7-13-26-14-8-16-33(41-32)34(26)30/h1-23H.

What are the key properties of 2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?

2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 525.61 g/mol, XLogP of 9.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 164937287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).