2-(2-methoxy-4-octadecoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline

C38H50N4O2 — CID 10974012

About 2-(2-methoxy-4-octadecoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline

2-(2-methoxy-4-octadecoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline (PubChem CID 10974012) has the molecular formula C38H50N4O2 and a molecular weight of 594.84 g/mol. Its IUPAC name is 2-(2-methoxy-4-octadecoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline.

Molecular Properties

• Compound Name: 2-(2-methoxy-4-octadecoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline
• PubChem CID: 10974012
• Molecular Formula: C38H50N4O2
• Molecular Weight: 594.84 g/mol
• Exact Mass: 594.39
• IUPAC Name: 2-(2-methoxy-4-octadecoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline
• SMILES: CCCCCCCCCCCCCCCCCCOc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c(OC)c1
• InChI: InChI=1S/C38H50N4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-44-29-23-24-30(33(28-29)43-2)38-41-36-31-21-19-25-39-34(31)35-32(37(36)42-38)22-20-26-40-35/h19-26,28H,3-18,27H2,1-2H3,(H,41,42)
• InChIKey: YIFHPVOGYOYULN-UHFFFAOYSA-N
• XLogP: 10.98
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.84
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-octadecoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline?

The IUPAC name of 2-(2-methoxy-4-octadecoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline (CID 10974012) is 2-(2-methoxy-4-octadecoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline.

What is the SMILES notation for 2-(2-methoxy-4-octadecoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline?

The canonical SMILES for 2-(2-methoxy-4-octadecoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline is CCCCCCCCCCCCCCCCCCOc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c(OC)c1.

What is the InChIKey of 2-(2-methoxy-4-octadecoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline?

The InChIKey is YIFHPVOGYOYULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-44-29-23-24-30(33(28-29)43-2)38-41-36-31-21-19-25-39-34(31)35-32(37(36)42-38)22-20-26-40-35/h19-26,28H,3-18,27H2,1-2H3,(H,41,42).

What are the key properties of 2-(2-methoxy-4-octadecoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline?

2-(2-methoxy-4-octadecoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline has a molecular weight of 594.84 g/mol, XLogP of 10.98, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxy-4-octadecoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline is sourced from PubChem (CID 10974012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).