2-fluoranthen-8-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine

C45H25N3O — CID 166848284

About 2-fluoranthen-8-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine

2-fluoranthen-8-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine (PubChem CID 166848284) has the molecular formula C45H25N3O and a molecular weight of 623.72 g/mol. Its IUPAC name is 2-fluoranthen-8-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-fluoranthen-8-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine
• PubChem CID: 166848284
• Molecular Formula: C45H25N3O
• Molecular Weight: 623.72 g/mol
• Exact Mass: 623.20
• IUPAC Name: 2-fluoranthen-8-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc4c(c3)-c3cccc5cccc-4c35)nc(-c3cccc4oc5cc6ccc7ccccc7c6cc5c34)n2)cc1
• InChI: InChI=1S/C45H25N3O/c1-2-10-28(11-3-1)43-46-44(30-21-22-32-33-15-6-12-27-13-7-16-34(41(27)33)37(32)23-30)48-45(47-43)35-17-8-18-39-42(35)38-25-36-29(24-40(38)49-39)20-19-26-9-4-5-14-31(26)36/h1-25H
• InChIKey: AFYFBOWRVGCMOH-UHFFFAOYSA-N
• XLogP: 11.88
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.72
LogP ≤ 5	11.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoranthen-8-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-fluoranthen-8-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine (CID 166848284) is 2-fluoranthen-8-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-fluoranthen-8-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-fluoranthen-8-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4c(c3)-c3cccc5cccc-4c35)nc(-c3cccc4oc5cc6ccc7ccccc7c6cc5c34)n2)cc1.

What is the InChIKey of 2-fluoranthen-8-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine?

The InChIKey is AFYFBOWRVGCMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N3O/c1-2-10-28(11-3-1)43-46-44(30-21-22-32-33-15-6-12-27-13-7-16-34(41(27)33)37(32)23-30)48-45(47-43)35-17-8-18-39-42(35)38-25-36-29(24-40(38)49-39)20-19-26-9-4-5-14-31(26)36/h1-25H.

What are the key properties of 2-fluoranthen-8-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine?

2-fluoranthen-8-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 623.72 g/mol, XLogP of 11.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoranthen-8-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 166848284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).