2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-17-yl)-4,6-diphenyl-1,3,5-triazine

C35H21N3O — CID 169053287

About 2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-17-yl)-4,6-diphenyl-1,3,5-triazine

2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-17-yl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 169053287) has the molecular formula C35H21N3O and a molecular weight of 499.57 g/mol. Its IUPAC name is 2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-17-yl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-17-yl)-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 169053287
• Molecular Formula: C35H21N3O
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.17
• IUPAC Name: 2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-17-yl)-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3ccc3cc5oc6ccccc6c5cc34)n2)cc1
• InChI: InChI=1S/C35H21N3O/c1-3-10-22(11-4-1)33-36-34(23-12-5-2-6-13-23)38-35(37-33)28-16-9-15-25-26(28)19-18-24-20-32-30(21-29(24)25)27-14-7-8-17-31(27)39-32/h1-21H
• InChIKey: ZYUYXUQTJXDNBK-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	9.08
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-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-17-yl)-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-17-yl)-4,6-diphenyl-1,3,5-triazine (CID 169053287) is 2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-17-yl)-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-17-yl)-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-17-yl)-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3ccc3cc5oc6ccccc6c5cc34)n2)cc1.

What is the InChIKey of 2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-17-yl)-4,6-diphenyl-1,3,5-triazine?

The InChIKey is ZYUYXUQTJXDNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N3O/c1-3-10-22(11-4-1)33-36-34(23-12-5-2-6-13-23)38-35(37-33)28-16-9-15-25-26(28)19-18-24-20-32-30(21-29(24)25)27-14-7-8-17-31(27)39-32/h1-21H.

What are the key properties of 2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-17-yl)-4,6-diphenyl-1,3,5-triazine?

2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-17-yl)-4,6-diphenyl-1,3,5-triazine has a molecular weight of 499.57 g/mol, XLogP of 9.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-17-yl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 169053287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).