12-(4,6-diphenylpyrimidin-2-yl)-N-phenyl-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-amine

C50H33N3O — CID 170183244

About 12-(4,6-diphenylpyrimidin-2-yl)-N-phenyl-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-amine

12-(4,6-diphenylpyrimidin-2-yl)-N-phenyl-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-amine (PubChem CID 170183244) has the molecular formula C50H33N3O and a molecular weight of 691.83 g/mol. Its IUPAC name is 12-(4,6-diphenylpyrimidin-2-yl)-N-phenyl-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-amine.

Molecular Properties

• Compound Name: 12-(4,6-diphenylpyrimidin-2-yl)-N-phenyl-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-amine
• PubChem CID: 170183244
• Molecular Formula: C50H33N3O
• Molecular Weight: 691.83 g/mol
• Exact Mass: 691.26
• IUPAC Name: 12-(4,6-diphenylpyrimidin-2-yl)-N-phenyl-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-amine
• SMILES: c1ccc(-c2ccc(N(c3ccccc3)c3cccc4c3-c3cccc5c(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)ccc(c35)O4)cc2)cc1
• InChI: InChI=1S/C50H33N3O/c1-5-15-34(16-6-1)35-27-29-39(30-28-35)53(38-21-11-4-12-22-38)45-25-14-26-46-49(45)42-24-13-23-40-41(31-32-47(54-46)48(40)42)50-51-43(36-17-7-2-8-18-36)33-44(52-50)37-19-9-3-10-20-37/h1-33H
• InChIKey: RVMXEPXMSYTGNR-UHFFFAOYSA-N
• XLogP: 13.54
• TPSA: 38.25 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.83
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-(4,6-diphenylpyrimidin-2-yl)-N-phenyl-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-amine?

The IUPAC name of 12-(4,6-diphenylpyrimidin-2-yl)-N-phenyl-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-amine (CID 170183244) is 12-(4,6-diphenylpyrimidin-2-yl)-N-phenyl-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-amine.

What is the SMILES notation for 12-(4,6-diphenylpyrimidin-2-yl)-N-phenyl-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-amine?

The canonical SMILES for 12-(4,6-diphenylpyrimidin-2-yl)-N-phenyl-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-amine is c1ccc(-c2ccc(N(c3ccccc3)c3cccc4c3-c3cccc5c(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)ccc(c35)O4)cc2)cc1.

What is the InChIKey of 12-(4,6-diphenylpyrimidin-2-yl)-N-phenyl-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-amine?

The InChIKey is RVMXEPXMSYTGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N3O/c1-5-15-34(16-6-1)35-27-29-39(30-28-35)53(38-21-11-4-12-22-38)45-25-14-26-46-49(45)42-24-13-23-40-41(31-32-47(54-46)48(40)42)50-51-43(36-17-7-2-8-18-36)33-44(52-50)37-19-9-3-10-20-37/h1-33H.

What are the key properties of 12-(4,6-diphenylpyrimidin-2-yl)-N-phenyl-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-amine?

12-(4,6-diphenylpyrimidin-2-yl)-N-phenyl-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-amine has a molecular weight of 691.83 g/mol, XLogP of 13.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4,6-diphenylpyrimidin-2-yl)-N-phenyl-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-amine is sourced from PubChem (CID 170183244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).