9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-oxa-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene

C40H25N3O — CID 129254610

About 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-oxa-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene

9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-oxa-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene (PubChem CID 129254610) has the molecular formula C40H25N3O and a molecular weight of 563.66 g/mol. Its IUPAC name is 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-oxa-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene.

Molecular Properties

• Compound Name: 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-oxa-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene
• PubChem CID: 129254610
• Molecular Formula: C40H25N3O
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.20
• IUPAC Name: 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-oxa-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene
• SMILES: c1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5c6ccc7ccccc7c6oc54)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C40H25N3O/c1-3-13-27(14-4-1)34-25-35(42-39(41-34)28-15-5-2-6-16-28)29-17-11-18-30(24-29)43-36-21-10-9-20-32(36)37-33-23-22-26-12-7-8-19-31(26)38(33)44-40(37)43/h1-25H
• InChIKey: RRIWTPCYWRUFOS-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-oxa-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene?

The IUPAC name of 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-oxa-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene (CID 129254610) is 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-oxa-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene.

What is the SMILES notation for 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-oxa-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene?

The canonical SMILES for 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-oxa-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene is c1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5c6ccc7ccccc7c6oc54)c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-oxa-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene?

The InChIKey is RRIWTPCYWRUFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3O/c1-3-13-27(14-4-1)34-25-35(42-39(41-34)28-15-5-2-6-16-28)29-17-11-18-30(24-29)43-36-21-10-9-20-32(36)37-33-23-22-26-12-7-8-19-31(26)38(33)44-40(37)43/h1-25H.

What are the key properties of 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-oxa-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene?

9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-oxa-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene has a molecular weight of 563.66 g/mol, XLogP of 10.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-oxa-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene is sourced from PubChem (CID 129254610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).