4-[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]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine

C43H27N3O — CID 164937031

About 4-[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]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine

4-[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]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 164937031) has the molecular formula C43H27N3O and a molecular weight of 601.71 g/mol. Its IUPAC name is 4-[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]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[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]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
• PubChem CID: 164937031
• Molecular Formula: C43H27N3O
• Molecular Weight: 601.71 g/mol
• Exact Mass: 601.22
• IUPAC Name: 4-[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]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4cccnc4)cc3)cc(-c3ccc(-c4ccc5c(c4)-c4cccc6cccc(c46)O5)cc3)n2)cc1
• InChI: InChI=1S/C43H27N3O/c1-2-7-33(8-3-1)43-45-38(26-39(46-43)31-20-16-29(17-21-31)35-11-6-24-44-27-35)30-18-14-28(15-19-30)34-22-23-40-37(25-34)36-12-4-9-32-10-5-13-41(47-40)42(32)36/h1-27H
• InChIKey: PVWOPBVQBOSHBI-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 4-[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]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?

The IUPAC name of 4-[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]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine (CID 164937031) is 4-[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]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine.

What is the SMILES notation for 4-[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]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?

The canonical SMILES for 4-[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]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2nc(-c3ccc(-c4cccnc4)cc3)cc(-c3ccc(-c4ccc5c(c4)-c4cccc6cccc(c46)O5)cc3)n2)cc1.

What is the InChIKey of 4-[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]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?

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

What are the key properties of 4-[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]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?

4-[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]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine 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 4-[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]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 164937031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).