6-[7-[5-(1,10-phenanthrolin-2-yl)furan-2-yl]triphenylen-1-yl]-2-(5-triphenylen-2-ylthiophen-2-yl)-1,10-phenanthroline

C68H38N4OS — CID 129174821

About 6-[7-[5-(1,10-phenanthrolin-2-yl)furan-2-yl]triphenylen-1-yl]-2-(5-triphenylen-2-ylthiophen-2-yl)-1,10-phenanthroline

6-[7-[5-(1,10-phenanthrolin-2-yl)furan-2-yl]triphenylen-1-yl]-2-(5-triphenylen-2-ylthiophen-2-yl)-1,10-phenanthroline (PubChem CID 129174821) has the molecular formula C68H38N4OS and a molecular weight of 959.15 g/mol. Its IUPAC name is 6-[7-[5-(1,10-phenanthrolin-2-yl)furan-2-yl]triphenylen-1-yl]-2-(5-triphenylen-2-ylthiophen-2-yl)-1,10-phenanthroline.

Molecular Properties

• Compound Name: 6-[7-[5-(1,10-phenanthrolin-2-yl)furan-2-yl]triphenylen-1-yl]-2-(5-triphenylen-2-ylthiophen-2-yl)-1,10-phenanthroline
• PubChem CID: 129174821
• Molecular Formula: C68H38N4OS
• Molecular Weight: 959.15 g/mol
• Exact Mass: 958.28
• IUPAC Name: 6-[7-[5-(1,10-phenanthrolin-2-yl)furan-2-yl]triphenylen-1-yl]-2-(5-triphenylen-2-ylthiophen-2-yl)-1,10-phenanthroline
• SMILES: c1cnc2c(c1)ccc1ccc(-c3ccc(-c4ccc5c(c4)c4ccccc4c4c(-c6cc7ccc(-c8ccc(-c9ccc%10c%11ccccc%11c%11ccccc%11c%10c9)s8)nc7c7ncccc67)cccc54)o3)nc12
• InChI: InChI=1S/C68H38N4OS/c1-2-13-46-44(11-1)45-12-3-4-14-47(45)56-37-42(23-27-49(46)56)62-32-33-63(74-62)59-29-25-43-38-57(54-19-9-35-70-68(54)67(43)72-59)53-18-7-17-52-50-26-22-41(36-55(50)48-15-5-6-16-51(48)64(52)53)60-30-31-61(73-60)58-28-24-40-21-20-39-10-8-34-69-65(39)66(40)71-58/h1-38H
• InChIKey: DERAECPMOWPTCW-UHFFFAOYSA-N
• XLogP: 18.79
• TPSA: 64.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.15
LogP ≤ 5	18.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[7-[5-(1,10-phenanthrolin-2-yl)furan-2-yl]triphenylen-1-yl]-2-(5-triphenylen-2-ylthiophen-2-yl)-1,10-phenanthroline?

The IUPAC name of 6-[7-[5-(1,10-phenanthrolin-2-yl)furan-2-yl]triphenylen-1-yl]-2-(5-triphenylen-2-ylthiophen-2-yl)-1,10-phenanthroline (CID 129174821) is 6-[7-[5-(1,10-phenanthrolin-2-yl)furan-2-yl]triphenylen-1-yl]-2-(5-triphenylen-2-ylthiophen-2-yl)-1,10-phenanthroline.

What is the SMILES notation for 6-[7-[5-(1,10-phenanthrolin-2-yl)furan-2-yl]triphenylen-1-yl]-2-(5-triphenylen-2-ylthiophen-2-yl)-1,10-phenanthroline?

The canonical SMILES for 6-[7-[5-(1,10-phenanthrolin-2-yl)furan-2-yl]triphenylen-1-yl]-2-(5-triphenylen-2-ylthiophen-2-yl)-1,10-phenanthroline is c1cnc2c(c1)ccc1ccc(-c3ccc(-c4ccc5c(c4)c4ccccc4c4c(-c6cc7ccc(-c8ccc(-c9ccc%10c%11ccccc%11c%11ccccc%11c%10c9)s8)nc7c7ncccc67)cccc54)o3)nc12.

What is the InChIKey of 6-[7-[5-(1,10-phenanthrolin-2-yl)furan-2-yl]triphenylen-1-yl]-2-(5-triphenylen-2-ylthiophen-2-yl)-1,10-phenanthroline?

The InChIKey is DERAECPMOWPTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H38N4OS/c1-2-13-46-44(11-1)45-12-3-4-14-47(45)56-37-42(23-27-49(46)56)62-32-33-63(74-62)59-29-25-43-38-57(54-19-9-35-70-68(54)67(43)72-59)53-18-7-17-52-50-26-22-41(36-55(50)48-15-5-6-16-51(48)64(52)53)60-30-31-61(73-60)58-28-24-40-21-20-39-10-8-34-69-65(39)66(40)71-58/h1-38H.

What are the key properties of 6-[7-[5-(1,10-phenanthrolin-2-yl)furan-2-yl]triphenylen-1-yl]-2-(5-triphenylen-2-ylthiophen-2-yl)-1,10-phenanthroline?

6-[7-[5-(1,10-phenanthrolin-2-yl)furan-2-yl]triphenylen-1-yl]-2-(5-triphenylen-2-ylthiophen-2-yl)-1,10-phenanthroline has a molecular weight of 959.15 g/mol, XLogP of 18.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-[5-(1,10-phenanthrolin-2-yl)furan-2-yl]triphenylen-1-yl]-2-(5-triphenylen-2-ylthiophen-2-yl)-1,10-phenanthroline is sourced from PubChem (CID 129174821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).