4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene

C51H30N4O — CID 171619901

About 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene

4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene (PubChem CID 171619901) has the molecular formula C51H30N4O and a molecular weight of 714.83 g/mol. Its IUPAC name is 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene.

Molecular Properties

• Compound Name: 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene
• PubChem CID: 171619901
• Molecular Formula: C51H30N4O
• Molecular Weight: 714.83 g/mol
• Exact Mass: 714.24
• IUPAC Name: 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3cccc(-c5ccc6c7c5c5ccccc5c5cccc(c57)n6-c5ccccc5)c34)n2)cc1
• InChI: InChI=1S/C51H30N4O/c1-4-15-31(16-5-1)49-52-50(32-17-6-2-7-18-32)54-51(53-49)40-26-12-25-39-44-37(24-14-28-43(44)56-48(39)40)38-29-30-42-47-45(38)35-22-11-10-21-34(35)36-23-13-27-41(46(36)47)55(42)33-19-8-3-9-20-33/h1-30H
• InChIKey: NYWZMVJYNSOZRA-UHFFFAOYSA-N
• XLogP: 13.28
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.83
LogP ≤ 5	13.28
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 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene?

The IUPAC name of 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene (CID 171619901) is 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene.

What is the SMILES notation for 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene?

The canonical SMILES for 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3cccc(-c5ccc6c7c5c5ccccc5c5cccc(c57)n6-c5ccccc5)c34)n2)cc1.

What is the InChIKey of 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene?

The InChIKey is NYWZMVJYNSOZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N4O/c1-4-15-31(16-5-1)49-52-50(32-17-6-2-7-18-32)54-51(53-49)40-26-12-25-39-44-37(24-14-28-43(44)56-48(39)40)38-29-30-42-47-45(38)35-22-11-10-21-34(35)36-23-13-27-41(46(36)47)55(42)33-19-8-3-9-20-33/h1-30H.

What are the key properties of 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene?

4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene has a molecular weight of 714.83 g/mol, XLogP of 13.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene is sourced from PubChem (CID 171619901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).