7-(4,6-diphenylpyrimidin-2-yl)-2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)quinoxaline

C40H24N4O — CID 167261542

About 7-(4,6-diphenylpyrimidin-2-yl)-2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)quinoxaline

7-(4,6-diphenylpyrimidin-2-yl)-2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)quinoxaline (PubChem CID 167261542) has the molecular formula C40H24N4O and a molecular weight of 576.66 g/mol. Its IUPAC name is 7-(4,6-diphenylpyrimidin-2-yl)-2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)quinoxaline.

Molecular Properties

• Compound Name: 7-(4,6-diphenylpyrimidin-2-yl)-2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)quinoxaline
• PubChem CID: 167261542
• Molecular Formula: C40H24N4O
• Molecular Weight: 576.66 g/mol
• Exact Mass: 576.20
• IUPAC Name: 7-(4,6-diphenylpyrimidin-2-yl)-2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)quinoxaline
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4ncc(-c5ccc6c7c(cccc57)-c5ccccc5O6)nc4c3)n2)cc1
• InChI: InChI=1S/C40H24N4O/c1-3-10-25(11-4-1)33-23-34(26-12-5-2-6-13-26)44-40(43-33)27-18-20-32-35(22-27)42-36(24-41-32)28-19-21-38-39-30(28)15-9-16-31(39)29-14-7-8-17-37(29)45-38/h1-24H
• InChIKey: FADCKCLNTHVVLT-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 60.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.66
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-(4,6-diphenylpyrimidin-2-yl)-2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)quinoxaline?

The IUPAC name of 7-(4,6-diphenylpyrimidin-2-yl)-2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)quinoxaline (CID 167261542) is 7-(4,6-diphenylpyrimidin-2-yl)-2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)quinoxaline.

What is the SMILES notation for 7-(4,6-diphenylpyrimidin-2-yl)-2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)quinoxaline?

The canonical SMILES for 7-(4,6-diphenylpyrimidin-2-yl)-2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)quinoxaline is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4ncc(-c5ccc6c7c(cccc57)-c5ccccc5O6)nc4c3)n2)cc1.

What is the InChIKey of 7-(4,6-diphenylpyrimidin-2-yl)-2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)quinoxaline?

The InChIKey is FADCKCLNTHVVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4O/c1-3-10-25(11-4-1)33-23-34(26-12-5-2-6-13-26)44-40(43-33)27-18-20-32-35(22-27)42-36(24-41-32)28-19-21-38-39-30(28)15-9-16-31(39)29-14-7-8-17-37(29)45-38/h1-24H.

What are the key properties of 7-(4,6-diphenylpyrimidin-2-yl)-2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)quinoxaline?

7-(4,6-diphenylpyrimidin-2-yl)-2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)quinoxaline has a molecular weight of 576.66 g/mol, XLogP of 10.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4,6-diphenylpyrimidin-2-yl)-2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)quinoxaline is sourced from PubChem (CID 167261542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).