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)phenyl]phenyl]-2,6-diphenylpyrimidine

C44H28N2O — CID 164936933

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)phenyl]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)phenyl]phenyl]-2,6-diphenylpyrimidine (PubChem CID 164936933) has the molecular formula C44H28N2O and a molecular weight of 600.72 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)phenyl]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)phenyl]phenyl]-2,6-diphenylpyrimidine
• PubChem CID: 164936933
• Molecular Formula: C44H28N2O
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.22
• 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)phenyl]phenyl]-2,6-diphenylpyrimidine
• SMILES: c1ccc(-c2cc(-c3ccc(-c4ccc(-c5ccc6c(c5)-c5cccc7cccc(c57)O6)cc4)cc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C44H28N2O/c1-3-9-32(10-4-1)39-28-40(46-44(45-39)35-11-5-2-6-12-35)33-23-21-30(22-24-33)29-17-19-31(20-18-29)36-25-26-41-38(27-36)37-15-7-13-34-14-8-16-42(47-41)43(34)37/h1-28H
• InChIKey: RISOLACOGRQNMJ-UHFFFAOYSA-N
• XLogP: 11.74
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	11.74
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)phenyl]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)phenyl]phenyl]-2,6-diphenylpyrimidine (CID 164936933) 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)phenyl]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)phenyl]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)phenyl]phenyl]-2,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccc(-c4ccc(-c5ccc6c(c5)-c5cccc7cccc(c57)O6)cc4)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)phenyl]phenyl]-2,6-diphenylpyrimidine?

The InChIKey is RISOLACOGRQNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2O/c1-3-9-32(10-4-1)39-28-40(46-44(45-39)35-11-5-2-6-12-35)33-23-21-30(22-24-33)29-17-19-31(20-18-29)36-25-26-41-38(27-36)37-15-7-13-34-14-8-16-42(47-41)43(34)37/h1-28H.

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)phenyl]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)phenyl]phenyl]-2,6-diphenylpyrimidine has a molecular weight of 600.72 g/mol, XLogP of 11.74, 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)phenyl]phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 164936933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).