2-[4-[3-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-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

C64H38N4O2 — CID 147172263

About 2-[4-[3-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-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-[4-[3-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-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 147172263) has the molecular formula C64H38N4O2 and a molecular weight of 895.03 g/mol. Its IUPAC name is 2-[4-[3-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-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-[4-[3-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-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: 147172263
• Molecular Formula: C64H38N4O2
• Molecular Weight: 895.03 g/mol
• Exact Mass: 894.30
• IUPAC Name: 2-[4-[3-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-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(-c2nc(-c3cccc(-c4ccc(-c5c6c(cc7c(-c8ccccc8)nc8ccccc8c57)oc5ccccc56)cc4)c3)nc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)n2)cc1
• InChI: InChI=1S/C64H38N4O2/c1-3-16-41(17-4-1)60-52-38-56-59(51-26-9-12-31-55(51)69-56)57(58(52)50-25-7-10-29-53(50)65-60)40-34-32-39(33-35-40)43-20-13-22-45(36-43)63-66-62(42-18-5-2-6-19-42)67-64(68-63)46-23-14-21-44(37-46)47-27-15-28-49-48-24-8-11-30-54(48)70-61(47)49/h1-38H
• InChIKey: BXYGLAYXTKFTSK-UHFFFAOYSA-N
• XLogP: 17.04
• TPSA: 77.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.03
LogP ≤ 5	17.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-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-[4-[3-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-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 147172263) is 2-[4-[3-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-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-[4-[3-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-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-[4-[3-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-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(-c2nc(-c3cccc(-c4ccc(-c5c6c(cc7c(-c8ccccc8)nc8ccccc8c57)oc5ccccc56)cc4)c3)nc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)n2)cc1.

What is the InChIKey of 2-[4-[3-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-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 BXYGLAYXTKFTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38N4O2/c1-3-16-41(17-4-1)60-52-38-56-59(51-26-9-12-31-55(51)69-56)57(58(52)50-25-7-10-29-53(50)65-60)40-34-32-39(33-35-40)43-20-13-22-45(36-43)63-66-62(42-18-5-2-6-19-42)67-64(68-63)46-23-14-21-44(37-46)47-27-15-28-49-48-24-8-11-30-54(48)70-61(47)49/h1-38H.

What are the key properties of 2-[4-[3-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-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-[4-[3-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-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 895.03 g/mol, XLogP of 17.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-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 147172263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).