11-(3-triphenylen-2-ylphenyl)-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,12,14,16,18-octaene

C39H23N3O — CID 154646751

About 11-(3-triphenylen-2-ylphenyl)-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,12,14,16,18-octaene

11-(3-triphenylen-2-ylphenyl)-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,12,14,16,18-octaene (PubChem CID 154646751) has the molecular formula C39H23N3O and a molecular weight of 549.63 g/mol. Its IUPAC name is 11-(3-triphenylen-2-ylphenyl)-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,12,14,16,18-octaene.

Molecular Properties

• Compound Name: 11-(3-triphenylen-2-ylphenyl)-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,12,14,16,18-octaene
• PubChem CID: 154646751
• Molecular Formula: C39H23N3O
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.18
• IUPAC Name: 11-(3-triphenylen-2-ylphenyl)-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,12,14,16,18-octaene
• SMILES: c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-n2c3oc4ccccc4c3n3c4ccccc4nc23)c1
• InChI: InChI=1S/C39H23N3O/c1-2-14-29-27(12-1)28-13-3-4-15-30(28)33-23-25(20-21-31(29)33)24-10-9-11-26(22-24)41-38-37(32-16-5-8-19-36(32)43-38)42-35-18-7-6-17-34(35)40-39(41)42/h1-23H
• InChIKey: BYRTYDOGZKGVGE-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 35.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	10.30
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 11-(3-triphenylen-2-ylphenyl)-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,12,14,16,18-octaene?

The IUPAC name of 11-(3-triphenylen-2-ylphenyl)-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,12,14,16,18-octaene (CID 154646751) is 11-(3-triphenylen-2-ylphenyl)-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,12,14,16,18-octaene.

What is the SMILES notation for 11-(3-triphenylen-2-ylphenyl)-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,12,14,16,18-octaene?

The canonical SMILES for 11-(3-triphenylen-2-ylphenyl)-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,12,14,16,18-octaene is c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-n2c3oc4ccccc4c3n3c4ccccc4nc23)c1.

What is the InChIKey of 11-(3-triphenylen-2-ylphenyl)-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,12,14,16,18-octaene?

The InChIKey is BYRTYDOGZKGVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3O/c1-2-14-29-27(12-1)28-13-3-4-15-30(28)33-23-25(20-21-31(29)33)24-10-9-11-26(22-24)41-38-37(32-16-5-8-19-36(32)43-38)42-35-18-7-6-17-34(35)40-39(41)42/h1-23H.

What are the key properties of 11-(3-triphenylen-2-ylphenyl)-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,12,14,16,18-octaene?

11-(3-triphenylen-2-ylphenyl)-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,12,14,16,18-octaene has a molecular weight of 549.63 g/mol, XLogP of 10.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3-triphenylen-2-ylphenyl)-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,12,14,16,18-octaene is sourced from PubChem (CID 154646751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).