8,9-bis[4-(2-phenylethynyl)phenyl]-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C43H26N2 — CID 177392825

About 8,9-bis[4-(2-phenylethynyl)phenyl]-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

8,9-bis[4-(2-phenylethynyl)phenyl]-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 177392825) has the molecular formula C43H26N2 and a molecular weight of 570.70 g/mol. Its IUPAC name is 8,9-bis[4-(2-phenylethynyl)phenyl]-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

• Compound Name: 8,9-bis[4-(2-phenylethynyl)phenyl]-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• PubChem CID: 177392825
• Molecular Formula: C43H26N2
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.21
• IUPAC Name: 8,9-bis[4-(2-phenylethynyl)phenyl]-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• SMILES: C(#Cc1ccc(-c2c(-c3ccc(C#Cc4ccccc4)cc3)c3c(nc4ccccn43)c3ccccc23)cc1)c1ccccc1
• InChI: InChI=1S/C43H26N2/c1-3-11-31(12-4-1)18-20-33-22-26-35(27-23-33)40-37-15-7-8-16-38(37)42-43(45-30-10-9-17-39(45)44-42)41(40)36-28-24-34(25-29-36)21-19-32-13-5-2-6-14-32/h1-17,22-30H
• InChIKey: LUXLBQCCXYPRSX-UHFFFAOYSA-N
• XLogP: 9.77
• TPSA: 17.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.70
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 8,9-bis[4-(2-phenylethynyl)phenyl]-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 177392825) is 8,9-bis[4-(2-phenylethynyl)phenyl]-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

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

The canonical SMILES for 8,9-bis[4-(2-phenylethynyl)phenyl]-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is C(#Cc1ccc(-c2c(-c3ccc(C#Cc4ccccc4)cc3)c3c(nc4ccccn43)c3ccccc23)cc1)c1ccccc1.

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

The InChIKey is LUXLBQCCXYPRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N2/c1-3-11-31(12-4-1)18-20-33-22-26-35(27-23-33)40-37-15-7-8-16-38(37)42-43(45-30-10-9-17-39(45)44-42)41(40)36-28-24-34(25-29-36)21-19-32-13-5-2-6-14-32/h1-17,22-30H.

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

8,9-bis[4-(2-phenylethynyl)phenyl]-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 570.70 g/mol, XLogP of 9.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8,9-bis[4-(2-phenylethynyl)phenyl]-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 177392825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).