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]-2,6-diphenylpyrimidine

C38H24N2O — CID 164937047

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]-2,6-diphenylpyrimidine

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]-2,6-diphenylpyrimidine (PubChem CID 164937047) has the molecular formula C38H24N2O and a molecular weight of 524.62 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]-2,6-diphenylpyrimidine.

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]-2,6-diphenylpyrimidine
• PubChem CID: 164937047
• Molecular Formula: C38H24N2O
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.19
• 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]-2,6-diphenylpyrimidine
• SMILES: c1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)-c4cccc6cccc(c46)O5)cc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C38H24N2O/c1-3-9-26(10-4-1)33-24-34(40-38(39-33)29-11-5-2-6-12-29)27-19-17-25(18-20-27)30-21-22-35-32(23-30)31-15-7-13-28-14-8-16-36(41-35)37(28)31/h1-24H
• InChIKey: SNOFPLGYFLBJSI-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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]-2,6-diphenylpyrimidine?

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]-2,6-diphenylpyrimidine (CID 164937047) 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]-2,6-diphenylpyrimidine.

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]-2,6-diphenylpyrimidine?

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]-2,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)-c4cccc6cccc(c46)O5)cc3)nc(-c3ccccc3)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]-2,6-diphenylpyrimidine?

The InChIKey is SNOFPLGYFLBJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N2O/c1-3-9-26(10-4-1)33-24-34(40-38(39-33)29-11-5-2-6-12-29)27-19-17-25(18-20-27)30-21-22-35-32(23-30)31-15-7-13-28-14-8-16-36(41-35)37(28)31/h1-24H.

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]-2,6-diphenylpyrimidine?

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]-2,6-diphenylpyrimidine has a molecular weight of 524.62 g/mol, XLogP of 10.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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]-2,6-diphenylpyrimidine is sourced from PubChem (CID 164937047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).