2-[3-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-14-triphenylen-2-yl-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

C66H38N4O — CID 155246579

About 2-[3-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-14-triphenylen-2-yl-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-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-14-triphenylen-2-yl-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 155246579) has the molecular formula C66H38N4O and a molecular weight of 903.06 g/mol. Its IUPAC name is 2-[3-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-14-triphenylen-2-yl-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-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-14-triphenylen-2-yl-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: 155246579
• Molecular Formula: C66H38N4O
• Molecular Weight: 903.06 g/mol
• Exact Mass: 902.30
• IUPAC Name: 2-[3-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-14-triphenylen-2-yl-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: c1cc(-c2nc(-c3cccc4ccccc34)nc(-c3cccc4ccccc34)n2)cc(-c2c3c(cc4c(-c5ccc6c7ccccc7c7ccccc7c6c5)nc5ccccc5c24)oc2ccccc23)c1
• InChI: InChI=1S/C66H38N4O/c1-3-22-44-39(16-1)18-14-30-51(44)65-68-64(69-66(70-65)52-31-15-19-40-17-2-4-23-45(40)52)43-21-13-20-41(36-43)60-61-53-28-9-11-32-57(53)67-63(56(61)38-59-62(60)54-29-10-12-33-58(54)71-59)42-34-35-50-48-26-6-5-24-46(48)47-25-7-8-27-49(47)55(50)37-42/h1-38H
• InChIKey: RUKONQARUKDAJY-UHFFFAOYSA-N
• XLogP: 17.57
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.06
LogP ≤ 5	17.57
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-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-14-triphenylen-2-yl-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-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-14-triphenylen-2-yl-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 155246579) is 2-[3-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-14-triphenylen-2-yl-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-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-14-triphenylen-2-yl-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-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-14-triphenylen-2-yl-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 c1cc(-c2nc(-c3cccc4ccccc34)nc(-c3cccc4ccccc34)n2)cc(-c2c3c(cc4c(-c5ccc6c7ccccc7c7ccccc7c6c5)nc5ccccc5c24)oc2ccccc23)c1.

What is the InChIKey of 2-[3-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-14-triphenylen-2-yl-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 RUKONQARUKDAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H38N4O/c1-3-22-44-39(16-1)18-14-30-51(44)65-68-64(69-66(70-65)52-31-15-19-40-17-2-4-23-45(40)52)43-21-13-20-41(36-43)60-61-53-28-9-11-32-57(53)67-63(56(61)38-59-62(60)54-29-10-12-33-58(54)71-59)42-34-35-50-48-26-6-5-24-46(48)47-25-7-8-27-49(47)55(50)37-42/h1-38H.

What are the key properties of 2-[3-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-14-triphenylen-2-yl-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-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-14-triphenylen-2-yl-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 903.06 g/mol, XLogP of 17.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-14-triphenylen-2-yl-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 155246579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).