2-[4-(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-(4-pyridin-2-ylphenyl)-1,3,5-triazine

C42H26N4O — CID 164936862

About 2-[4-(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-(4-pyridin-2-ylphenyl)-1,3,5-triazine

2-[4-(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-(4-pyridin-2-ylphenyl)-1,3,5-triazine (PubChem CID 164936862) has the molecular formula C42H26N4O and a molecular weight of 602.70 g/mol. Its IUPAC name is 2-[4-(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-(4-pyridin-2-ylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(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-(4-pyridin-2-ylphenyl)-1,3,5-triazine
• PubChem CID: 164936862
• Molecular Formula: C42H26N4O
• Molecular Weight: 602.70 g/mol
• Exact Mass: 602.21
• IUPAC Name: 2-[4-(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-(4-pyridin-2-ylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)-c4cccc6cccc(c46)O5)cc3)nc(-c3ccc(-c4ccccn4)cc3)n2)cc1
• InChI: InChI=1S/C42H26N4O/c1-2-8-30(9-3-1)40-44-41(46-42(45-40)32-21-17-28(18-22-32)36-13-4-5-25-43-36)31-19-15-27(16-20-31)33-23-24-37-35(26-33)34-12-6-10-29-11-7-14-38(47-37)39(29)34/h1-26H
• InChIKey: AZFIREDEEXTRDI-UHFFFAOYSA-N
• XLogP: 10.53
• TPSA: 60.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.70
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(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-(4-pyridin-2-ylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[4-(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-(4-pyridin-2-ylphenyl)-1,3,5-triazine (CID 164936862) is 2-[4-(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-(4-pyridin-2-ylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-[4-(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-(4-pyridin-2-ylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-[4-(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-(4-pyridin-2-ylphenyl)-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)-c4cccc6cccc(c46)O5)cc3)nc(-c3ccc(-c4ccccn4)cc3)n2)cc1.

What is the InChIKey of 2-[4-(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-(4-pyridin-2-ylphenyl)-1,3,5-triazine?

The InChIKey is AZFIREDEEXTRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4O/c1-2-8-30(9-3-1)40-44-41(46-42(45-40)32-21-17-28(18-22-32)36-13-4-5-25-43-36)31-19-15-27(16-20-31)33-23-24-37-35(26-33)34-12-6-10-29-11-7-14-38(47-37)39(29)34/h1-26H.

What are the key properties of 2-[4-(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-(4-pyridin-2-ylphenyl)-1,3,5-triazine?

2-[4-(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-(4-pyridin-2-ylphenyl)-1,3,5-triazine has a molecular weight of 602.70 g/mol, XLogP of 10.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(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-(4-pyridin-2-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 164936862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).