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

C62H36N4O — CID 148877973

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

14-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-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 148877973) has the molecular formula C62H36N4O and a molecular weight of 853.00 g/mol. Its IUPAC name is 14-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-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: 14-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-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: 148877973
• Molecular Formula: C62H36N4O
• Molecular Weight: 853.00 g/mol
• Exact Mass: 852.29
• IUPAC Name: 14-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-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: c1ccc(-c2nc(-c3ccc(-c4nc5ccccc5c5c(-c6ccc7c8ccccc8c8ccccc8c7c6)c6c(cc45)oc4ccccc46)cc3)nc(-c3cccc4ccccc34)n2)cc1
• InChI: InChI=1S/C62H36N4O/c1-2-16-39(17-3-1)60-64-61(66-62(65-60)48-26-14-18-37-15-4-5-19-42(37)48)40-31-29-38(30-32-40)59-52-36-55-58(50-25-11-13-28-54(50)67-55)56(57(52)49-24-10-12-27-53(49)63-59)41-33-34-47-45-22-7-6-20-43(45)44-21-8-9-23-46(44)51(47)35-41/h1-36H
• InChIKey: PCMIKPMRBUSDOU-UHFFFAOYSA-N
• XLogP: 16.42
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.00
LogP ≤ 5	16.42
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 14-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-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 14-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-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 148877973) is 14-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-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 14-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-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 14-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-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 c1ccc(-c2nc(-c3ccc(-c4nc5ccccc5c5c(-c6ccc7c8ccccc8c8ccccc8c7c6)c6c(cc45)oc4ccccc46)cc3)nc(-c3cccc4ccccc34)n2)cc1.

What is the InChIKey of 14-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-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 PCMIKPMRBUSDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36N4O/c1-2-16-39(17-3-1)60-64-61(66-62(65-60)48-26-14-18-37-15-4-5-19-42(37)48)40-31-29-38(30-32-40)59-52-36-55-58(50-25-11-13-28-54(50)67-55)56(57(52)49-24-10-12-27-53(49)63-59)41-33-34-47-45-22-7-6-20-43(45)44-21-8-9-23-46(44)51(47)35-41/h1-36H.

What are the key properties of 14-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-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?

14-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-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 853.00 g/mol, XLogP of 16.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-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 148877973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).