2-[3-[4-[2-(3-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C65H39N3O2 — CID 155246323

About 2-[3-[4-[2-(3-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

2-[3-[4-[2-(3-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 155246323) has the molecular formula C65H39N3O2 and a molecular weight of 894.05 g/mol. Its IUPAC name is 2-[3-[4-[2-(3-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 2-[3-[4-[2-(3-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 155246323
• Molecular Formula: C65H39N3O2
• Molecular Weight: 894.05 g/mol
• Exact Mass: 893.30
• IUPAC Name: 2-[3-[4-[2-(3-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: c1ccc(-c2cc(-c3ccc(-c4cccc(-c5c6c(cc7c(-c8ccccc8)nc8ccccc8c57)oc5ccccc56)c4)cc3)nc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)n2)cc1
• InChI: InChI=1S/C65H39N3O2/c1-3-16-41(17-4-1)55-39-56(68-65(67-55)47-23-14-21-45(37-47)48-27-15-28-50-49-24-8-11-30-57(49)70-64(48)50)42-34-32-40(33-35-42)44-20-13-22-46(36-44)60-61-51-25-7-10-29-54(51)66-63(43-18-5-2-6-19-43)53(61)38-59-62(60)52-26-9-12-31-58(52)69-59/h1-39H
• InChIKey: JHYYLYUSIBXZKE-UHFFFAOYSA-N
• XLogP: 17.65
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.05
LogP ≤ 5	17.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(3-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 2-[3-[4-[2-(3-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 155246323) is 2-[3-[4-[2-(3-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 2-[3-[4-[2-(3-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 2-[3-[4-[2-(3-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is c1ccc(-c2cc(-c3ccc(-c4cccc(-c5c6c(cc7c(-c8ccccc8)nc8ccccc8c57)oc5ccccc56)c4)cc3)nc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)n2)cc1.

What is the InChIKey of 2-[3-[4-[2-(3-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is JHYYLYUSIBXZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H39N3O2/c1-3-16-41(17-4-1)55-39-56(68-65(67-55)47-23-14-21-45(37-47)48-27-15-28-50-49-24-8-11-30-57(49)70-64(48)50)42-34-32-40(33-35-42)44-20-13-22-46(36-44)60-61-51-25-7-10-29-54(51)66-63(43-18-5-2-6-19-43)53(61)38-59-62(60)52-26-9-12-31-58(52)69-59/h1-39H.

What are the key properties of 2-[3-[4-[2-(3-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

2-[3-[4-[2-(3-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 894.05 g/mol, XLogP of 17.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[2-(3-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 155246323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).