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)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine

C43H27N3O — CID 164937297

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)phenyl]-4-phenyl-6-(3-phenylphenyl)-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)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 164937297) 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)phenyl]-4-phenyl-6-(3-phenylphenyl)-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)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
• PubChem CID: 164937297
• 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)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5ccc6c(c5)-c5cccc7cccc(c57)O6)c4)n3)c2)cc1
• InChI: InChI=1S/C43H27N3O/c1-3-11-28(12-4-1)31-17-7-19-34(25-31)42-44-41(30-13-5-2-6-14-30)45-43(46-42)35-20-8-18-32(26-35)33-23-24-38-37(27-33)36-21-9-15-29-16-10-22-39(47-38)40(29)36/h1-27H
• InChIKey: KDOHJTGPUGGHJW-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)phenyl]-4-phenyl-6-(3-phenylphenyl)-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)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine (CID 164937297) 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)phenyl]-4-phenyl-6-(3-phenylphenyl)-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)phenyl]-4-phenyl-6-(3-phenylphenyl)-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)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine is c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5ccc6c(c5)-c5cccc7cccc(c57)O6)c4)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)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?

The InChIKey is KDOHJTGPUGGHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3O/c1-3-11-28(12-4-1)31-17-7-19-34(25-31)42-44-41(30-13-5-2-6-14-30)45-43(46-42)35-20-8-18-32(26-35)33-23-24-38-37(27-33)36-21-9-15-29-16-10-22-39(47-38)40(29)36/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)phenyl]-4-phenyl-6-(3-phenylphenyl)-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)phenyl]-4-phenyl-6-(3-phenylphenyl)-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)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 164937297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).