9-(4-phenanthren-9-ylphenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C34H21N3 — CID 130392950

About 9-(4-phenanthren-9-ylphenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

9-(4-phenanthren-9-ylphenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 130392950) has the molecular formula C34H21N3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 9-(4-phenanthren-9-ylphenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

• Compound Name: 9-(4-phenanthren-9-ylphenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• PubChem CID: 130392950
• Molecular Formula: C34H21N3
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.17
• IUPAC Name: 9-(4-phenanthren-9-ylphenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• SMILES: c1ccc2c(c1)cc(-c1ccc(-c3nc4ccccc4c4nc5ccccn5c34)cc1)c1ccccc12
• InChI: InChI=1S/C34H21N3/c1-2-10-25-24(9-1)21-29(27-12-4-3-11-26(25)27)22-16-18-23(19-17-22)32-34-33(28-13-5-6-14-30(28)35-32)36-31-15-7-8-20-37(31)34/h1-21H
• InChIKey: VJECHYGZAQOBAJ-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(4-phenanthren-9-ylphenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The IUPAC name of 9-(4-phenanthren-9-ylphenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 130392950) is 9-(4-phenanthren-9-ylphenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

What is the SMILES notation for 9-(4-phenanthren-9-ylphenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The canonical SMILES for 9-(4-phenanthren-9-ylphenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is c1ccc2c(c1)cc(-c1ccc(-c3nc4ccccc4c4nc5ccccn5c34)cc1)c1ccccc12.

What is the InChIKey of 9-(4-phenanthren-9-ylphenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The InChIKey is VJECHYGZAQOBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21N3/c1-2-10-25-24(9-1)21-29(27-12-4-3-11-26(25)27)22-16-18-23(19-17-22)32-34-33(28-13-5-6-14-30(28)35-32)36-31-15-7-8-20-37(31)34/h1-21H.

What are the key properties of 9-(4-phenanthren-9-ylphenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

9-(4-phenanthren-9-ylphenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 471.56 g/mol, XLogP of 8.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-phenanthren-9-ylphenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 130392950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).