18-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene

C50H28N4O2 — CID 177085945

About 18-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene

18-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene (PubChem CID 177085945) has the molecular formula C50H28N4O2 and a molecular weight of 716.80 g/mol. Its IUPAC name is 18-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 18-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
• PubChem CID: 177085945
• Molecular Formula: C50H28N4O2
• Molecular Weight: 716.80 g/mol
• Exact Mass: 716.22
• IUPAC Name: 18-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
• SMILES: c1ccc(-c2nc3c(ccc4oc5ccc6ccc(-c7nc(-c8ccc9ccccc9c8)nc(-c8cc9ccccc9c9ccccc89)n7)cc6c5c43)o2)cc1
• InChI: InChI=1S/C50H28N4O2/c1-2-11-31(12-3-1)50-51-46-43(56-50)25-24-42-45(46)44-39-28-35(21-19-30(39)22-23-41(44)55-42)48-52-47(34-20-18-29-10-4-5-13-32(29)26-34)53-49(54-48)40-27-33-14-6-7-15-36(33)37-16-8-9-17-38(37)40/h1-28H
• InChIKey: CFCMXBNZNQGBAJ-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 77.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.80
LogP ≤ 5	13.19
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 18-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene?

The IUPAC name of 18-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene (CID 177085945) is 18-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene.

What is the SMILES notation for 18-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene?

The canonical SMILES for 18-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene is c1ccc(-c2nc3c(ccc4oc5ccc6ccc(-c7nc(-c8ccc9ccccc9c8)nc(-c8cc9ccccc9c9ccccc89)n7)cc6c5c43)o2)cc1.

What is the InChIKey of 18-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene?

The InChIKey is CFCMXBNZNQGBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N4O2/c1-2-11-31(12-3-1)50-51-46-43(56-50)25-24-42-45(46)44-39-28-35(21-19-30(39)22-23-41(44)55-42)48-52-47(34-20-18-29-10-4-5-13-32(29)26-34)53-49(54-48)40-27-33-14-6-7-15-36(33)37-16-8-9-17-38(37)40/h1-28H.

What are the key properties of 18-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene?

18-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene has a molecular weight of 716.80 g/mol, XLogP of 13.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene is sourced from PubChem (CID 177085945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).