9-[4-(2-ethylbenzimidazol-1-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene

C35H25N5 — CID 154621771

About 9-[4-(2-ethylbenzimidazol-1-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene

9-[4-(2-ethylbenzimidazol-1-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene (PubChem CID 154621771) has the molecular formula C35H25N5 and a molecular weight of 515.62 g/mol. Its IUPAC name is 9-[4-(2-ethylbenzimidazol-1-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene.

Molecular Properties

• Compound Name: 9-[4-(2-ethylbenzimidazol-1-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene
• PubChem CID: 154621771
• Molecular Formula: C35H25N5
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.21
• IUPAC Name: 9-[4-(2-ethylbenzimidazol-1-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene
• SMILES: CCc1nc2ccccc2n1-c1ccc(-c2nc3ccccc3c3c2ccn2cc(-c4ccccc4)nc32)cc1
• InChI: InChI=1S/C35H25N5/c1-2-32-36-29-14-8-9-15-31(29)40(32)25-18-16-24(17-19-25)34-27-20-21-39-22-30(23-10-4-3-5-11-23)38-35(39)33(27)26-12-6-7-13-28(26)37-34/h3-22H,2H2,1H3
• InChIKey: LYNHUVZWIPMZGH-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 48.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(2-ethylbenzimidazol-1-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene?

The IUPAC name of 9-[4-(2-ethylbenzimidazol-1-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene (CID 154621771) is 9-[4-(2-ethylbenzimidazol-1-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene.

What is the SMILES notation for 9-[4-(2-ethylbenzimidazol-1-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene?

The canonical SMILES for 9-[4-(2-ethylbenzimidazol-1-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene is CCc1nc2ccccc2n1-c1ccc(-c2nc3ccccc3c3c2ccn2cc(-c4ccccc4)nc32)cc1.

What is the InChIKey of 9-[4-(2-ethylbenzimidazol-1-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene?

The InChIKey is LYNHUVZWIPMZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N5/c1-2-32-36-29-14-8-9-15-31(29)40(32)25-18-16-24(17-19-25)34-27-20-21-39-22-30(23-10-4-3-5-11-23)38-35(39)33(27)26-12-6-7-13-28(26)37-34/h3-22H,2H2,1H3.

What are the key properties of 9-[4-(2-ethylbenzimidazol-1-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene?

9-[4-(2-ethylbenzimidazol-1-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene has a molecular weight of 515.62 g/mol, XLogP of 8.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(2-ethylbenzimidazol-1-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene is sourced from PubChem (CID 154621771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).