18-[4-naphthalen-1-yl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene

C54H32N4O — CID 176631539

About 18-[4-naphthalen-1-yl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene

18-[4-naphthalen-1-yl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene (PubChem CID 176631539) has the molecular formula C54H32N4O and a molecular weight of 752.88 g/mol. Its IUPAC name is 18-[4-naphthalen-1-yl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene.

Molecular Properties

• Compound Name: 18-[4-naphthalen-1-yl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
• PubChem CID: 176631539
• Molecular Formula: C54H32N4O
• Molecular Weight: 752.88 g/mol
• Exact Mass: 752.26
• IUPAC Name: 18-[4-naphthalen-1-yl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
• SMILES: c1ccc(-c2nc3ccc4ccc5ccc6cc(-c7nc(-c8cccc9ccccc89)nc(-c8ccc(-c9ccccc9)c9ccccc89)n7)ccc6c5c4c3o2)cc1
• InChI: InChI=1S/C54H32N4O/c1-3-12-33(13-4-1)41-29-30-46(44-20-10-9-19-43(41)44)53-57-51(56-52(58-53)45-21-11-17-34-14-7-8-18-40(34)45)39-26-28-42-38(32-39)25-24-35-22-23-36-27-31-47-50(49(36)48(35)42)59-54(55-47)37-15-5-2-6-16-37/h1-32H
• InChIKey: JOPFKFGFFKINGR-UHFFFAOYSA-N
• XLogP: 14.11
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.88
LogP ≤ 5	14.11
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 18-[4-naphthalen-1-yl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene?

The IUPAC name of 18-[4-naphthalen-1-yl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene (CID 176631539) is 18-[4-naphthalen-1-yl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene.

What is the SMILES notation for 18-[4-naphthalen-1-yl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene?

The canonical SMILES for 18-[4-naphthalen-1-yl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene is c1ccc(-c2nc3ccc4ccc5ccc6cc(-c7nc(-c8cccc9ccccc89)nc(-c8ccc(-c9ccccc9)c9ccccc89)n7)ccc6c5c4c3o2)cc1.

What is the InChIKey of 18-[4-naphthalen-1-yl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene?

The InChIKey is JOPFKFGFFKINGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4O/c1-3-12-33(13-4-1)41-29-30-46(44-20-10-9-19-43(41)44)53-57-51(56-52(58-53)45-21-11-17-34-14-7-8-18-40(34)45)39-26-28-42-38(32-39)25-24-35-22-23-36-27-31-47-50(49(36)48(35)42)59-54(55-47)37-15-5-2-6-16-37/h1-32H.

What are the key properties of 18-[4-naphthalen-1-yl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene?

18-[4-naphthalen-1-yl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene has a molecular weight of 752.88 g/mol, XLogP of 14.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-naphthalen-1-yl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene is sourced from PubChem (CID 176631539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).