9-[(3,16-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl)oxy]-2,5,15,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene

C39H23N7O — CID 154611416

About 9-[(3,16-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl)oxy]-2,5,15,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene

9-[(3,16-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl)oxy]-2,5,15,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene (PubChem CID 154611416) has the molecular formula C39H23N7O and a molecular weight of 605.66 g/mol. Its IUPAC name is 9-[(3,16-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl)oxy]-2,5,15,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene.

Molecular Properties

• Compound Name: 9-[(3,16-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl)oxy]-2,5,15,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene
• PubChem CID: 154611416
• Molecular Formula: C39H23N7O
• Molecular Weight: 605.66 g/mol
• Exact Mass: 605.20
• IUPAC Name: 9-[(3,16-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl)oxy]-2,5,15,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene
• SMILES: c1ccc(-c2ccc3c4ccc(Oc5ccc6c7cncnc7n7ccnc7c6c5)cc4c4ncc(-c5ccccc5)n4c3n2)cc1
• InChI: InChI=1S/C39H23N7O/c1-3-7-24(8-4-1)34-16-15-30-28-13-11-27(20-32(28)38-42-22-35(46(38)39(30)44-34)25-9-5-2-6-10-25)47-26-12-14-29-31(19-26)36-41-17-18-45(36)37-33(29)21-40-23-43-37/h1-23H
• InChIKey: ALGRCDMYELYZBV-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 82.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.66
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(3,16-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl)oxy]-2,5,15,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene?

The IUPAC name of 9-[(3,16-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl)oxy]-2,5,15,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene (CID 154611416) is 9-[(3,16-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl)oxy]-2,5,15,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene.

What is the SMILES notation for 9-[(3,16-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl)oxy]-2,5,15,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene?

The canonical SMILES for 9-[(3,16-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl)oxy]-2,5,15,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene is c1ccc(-c2ccc3c4ccc(Oc5ccc6c7cncnc7n7ccnc7c6c5)cc4c4ncc(-c5ccccc5)n4c3n2)cc1.

What is the InChIKey of 9-[(3,16-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl)oxy]-2,5,15,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene?

The InChIKey is ALGRCDMYELYZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N7O/c1-3-7-24(8-4-1)34-16-15-30-28-13-11-27(20-32(28)38-42-22-35(46(38)39(30)44-34)25-9-5-2-6-10-25)47-26-12-14-29-31(19-26)36-41-17-18-45(36)37-33(29)21-40-23-43-37/h1-23H.

What are the key properties of 9-[(3,16-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl)oxy]-2,5,15,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene?

9-[(3,16-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl)oxy]-2,5,15,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene has a molecular weight of 605.66 g/mol, XLogP of 8.91, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3,16-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl)oxy]-2,5,15,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene is sourced from PubChem (CID 154611416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).