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

C43H27N3O — CID 164937283

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

2-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 164937283) has the molecular formula C43H27N3O and a molecular weight of 601.71 g/mol. Its IUPAC name is 2-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 164937283
• Molecular Formula: C43H27N3O
• Molecular Weight: 601.71 g/mol
• Exact Mass: 601.22
• IUPAC Name: 2-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2cc(-c3ccc4c(c3)-c3cccc5cccc(c35)O4)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1
• InChI: InChI=1S/C43H27N3O/c1-4-12-28(13-5-1)33-24-34(32-22-23-38-37(27-32)36-20-10-18-29-19-11-21-39(47-38)40(29)36)26-35(25-33)43-45-41(30-14-6-2-7-15-30)44-42(46-43)31-16-8-3-9-17-31/h1-27H
• InChIKey: XILWPHAGWNBQFT-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 47.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.71
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine (CID 164937283) is 2-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2cc(-c3ccc4c(c3)-c3cccc5cccc(c35)O4)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1.

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

The InChIKey is XILWPHAGWNBQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3O/c1-4-12-28(13-5-1)33-24-34(32-22-23-38-37(27-32)36-20-10-18-29-19-11-21-39(47-38)40(29)36)26-35(25-33)43-45-41(30-14-6-2-7-15-30)44-42(46-43)31-16-8-3-9-17-31/h1-27H.

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

2-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 601.71 g/mol, XLogP of 11.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 164937283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).