2-(6,18-dioxapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-4-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine

C32H16N2O3 — CID 161419292

About 2-(6,18-dioxapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-4-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine

2-(6,18-dioxapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-4-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 161419292) has the molecular formula C32H16N2O3 and a molecular weight of 476.49 g/mol. Its IUPAC name is 2-(6,18-dioxapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-4-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(6,18-dioxapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-4-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 161419292
• Molecular Formula: C32H16N2O3
• Molecular Weight: 476.49 g/mol
• Exact Mass: 476.12
• IUPAC Name: 2-(6,18-dioxapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-4-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccc4c5c3oc3ccc6cccc(c6c35)O4)nc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C32H16N2O3/c1-2-7-18(8-3-1)28-31-29(19-10-4-5-11-21(19)36-31)34-32(33-28)20-14-16-24-27-26-23(37-30(20)27)15-13-17-9-6-12-22(35-24)25(17)26/h1-16H
• InChIKey: WPZYLIZVTQZCOB-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 61.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.49
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(6,18-dioxapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-4-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 2-(6,18-dioxapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-4-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (CID 161419292) is 2-(6,18-dioxapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-4-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 2-(6,18-dioxapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-4-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 2-(6,18-dioxapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-4-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccc4c5c3oc3ccc6cccc(c6c35)O4)nc3c2oc2ccccc23)cc1.

What is the InChIKey of 2-(6,18-dioxapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-4-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is WPZYLIZVTQZCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N2O3/c1-2-7-18(8-3-1)28-31-29(19-10-4-5-11-21(19)36-31)34-32(33-28)20-14-16-24-27-26-23(37-30(20)27)15-13-17-9-6-12-22(35-24)25(17)26/h1-16H.

What are the key properties of 2-(6,18-dioxapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-4-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?

2-(6,18-dioxapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-4-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 476.49 g/mol, XLogP of 8.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6,18-dioxapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-4-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 161419292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).