4-[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)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine

C48H30N2O — CID 164937180

About 4-[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)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine

4-[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)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine (PubChem CID 164937180) has the molecular formula C48H30N2O and a molecular weight of 650.78 g/mol. Its IUPAC name is 4-[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)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 4-[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)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine
• PubChem CID: 164937180
• Molecular Formula: C48H30N2O
• Molecular Weight: 650.78 g/mol
• Exact Mass: 650.24
• IUPAC Name: 4-[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)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine
• SMILES: c1ccc(-c2cc(-c3ccc(-c4ccc(-c5ccc6c(c5)-c5cccc7cccc(c57)O6)c5ccccc45)cc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C48H30N2O/c1-3-11-32(12-4-1)43-30-44(50-48(49-43)35-13-5-2-6-14-35)33-23-21-31(22-24-33)37-26-27-38(40-18-8-7-17-39(37)40)36-25-28-45-42(29-36)41-19-9-15-34-16-10-20-46(51-45)47(34)41/h1-30H
• InChIKey: LTCCGJRHDSKIEM-UHFFFAOYSA-N
• XLogP: 12.89
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.78
LogP ≤ 5	12.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[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)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine?

The IUPAC name of 4-[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)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine (CID 164937180) is 4-[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)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine.

What is the SMILES notation for 4-[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)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine?

The canonical SMILES for 4-[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)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccc(-c4ccc(-c5ccc6c(c5)-c5cccc7cccc(c57)O6)c5ccccc45)cc3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 4-[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)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine?

The InChIKey is LTCCGJRHDSKIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2O/c1-3-11-32(12-4-1)43-30-44(50-48(49-43)35-13-5-2-6-14-35)33-23-21-31(22-24-33)37-26-27-38(40-18-8-7-17-39(37)40)36-25-28-45-42(29-36)41-19-9-15-34-16-10-20-46(51-45)47(34)41/h1-30H.

What are the key properties of 4-[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)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine?

4-[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)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine has a molecular weight of 650.78 g/mol, XLogP of 12.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 164937180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).