2-[4-(4-naphthalen-2-yl-6-phenyl-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

C62H36N4O — CID 147951977

About 2-[4-(4-naphthalen-2-yl-6-phenyl-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-[4-(4-naphthalen-2-yl-6-phenyl-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 147951977) has the molecular formula C62H36N4O and a molecular weight of 853.00 g/mol. Its IUPAC name is 2-[4-(4-naphthalen-2-yl-6-phenyl-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-[4-(4-naphthalen-2-yl-6-phenyl-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: 147951977
• Molecular Formula: C62H36N4O
• Molecular Weight: 853.00 g/mol
• Exact Mass: 852.29
• IUPAC Name: 2-[4-(4-naphthalen-2-yl-6-phenyl-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: c1ccc(-c2nc(-c3ccc(-c4c5c(cc6c(-c7ccc8c9ccccc9c9ccccc9c8c7)nc7ccccc7c46)oc4ccccc45)cc3)nc(-c3ccc4ccccc4c3)n2)cc1
• InChI: InChI=1S/C62H36N4O/c1-2-15-39(16-3-1)60-64-61(66-62(65-60)43-31-26-37-14-4-5-17-41(37)34-43)40-29-27-38(28-30-40)56-57-49-22-10-12-24-53(49)63-59(52(57)36-55-58(56)50-23-11-13-25-54(50)67-55)42-32-33-48-46-20-7-6-18-44(46)45-19-8-9-21-47(45)51(48)35-42/h1-36H
• InChIKey: INUGVGIIUUYFCU-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 2-[4-(4-naphthalen-2-yl-6-phenyl-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-[4-(4-naphthalen-2-yl-6-phenyl-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 147951977) is 2-[4-(4-naphthalen-2-yl-6-phenyl-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-[4-(4-naphthalen-2-yl-6-phenyl-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-[4-(4-naphthalen-2-yl-6-phenyl-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 c1ccc(-c2nc(-c3ccc(-c4c5c(cc6c(-c7ccc8c9ccccc9c9ccccc9c8c7)nc7ccccc7c46)oc4ccccc45)cc3)nc(-c3ccc4ccccc4c3)n2)cc1.

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

What are the key properties of 2-[4-(4-naphthalen-2-yl-6-phenyl-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-[4-(4-naphthalen-2-yl-6-phenyl-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 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 2-[4-(4-naphthalen-2-yl-6-phenyl-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 147951977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).