9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C57H33N5O — CID 135166098

About 9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 135166098) has the molecular formula C57H33N5O and a molecular weight of 803.93 g/mol. Its IUPAC name is 9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 135166098
• Molecular Formula: C57H33N5O
• Molecular Weight: 803.93 g/mol
• Exact Mass: 803.27
• IUPAC Name: 9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: c1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccc7c8ccccc8c8ccccc8c7c6)c5ccc43)n2)cc1
• InChI: InChI=1S/C57H33N5O/c1-2-14-34(15-3-1)55-58-56(35-26-28-43-42-20-10-13-25-51(42)63-52(43)32-35)60-57(59-55)62-48-24-12-9-22-45(48)54-50(62)31-30-49-53(54)44-21-8-11-23-47(44)61(49)36-27-29-41-39-18-5-4-16-37(39)38-17-6-7-19-40(38)46(41)33-36/h1-33H
• InChIKey: RDWRGPISJAYGAA-UHFFFAOYSA-N
• XLogP: 14.76
• TPSA: 61.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.93
LogP ≤ 5	14.76
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 9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 135166098) is 9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is c1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccc7c8ccccc8c8ccccc8c7c6)c5ccc43)n2)cc1.

What is the InChIKey of 9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is RDWRGPISJAYGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33N5O/c1-2-14-34(15-3-1)55-58-56(35-26-28-43-42-20-10-13-25-51(42)63-52(43)32-35)60-57(59-55)62-48-24-12-9-22-45(48)54-50(62)31-30-49-53(54)44-21-8-11-23-47(44)61(49)36-27-29-41-39-18-5-4-16-37(39)38-17-6-7-19-40(38)46(41)33-36/h1-33H.

What are the key properties of 9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 803.93 g/mol, XLogP of 14.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 135166098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).