2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-heptan-3-ylindolizine

C₄₇H₆₁NO₂ — CID 130310533

About 2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-heptan-3-ylindolizine

2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-heptan-3-ylindolizine (PubChem CID 130310533) has the molecular formula C₄₇H₆₁NO₂ and a molecular weight of 672.01 g/mol. Its IUPAC name is 2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-heptan-3-ylindolizine.

Molecular Properties

• Compound Name: 2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-heptan-3-ylindolizine
• PubChem CID: 130310533
• Molecular Formula: C₄₇H₆₁NO₂
• Molecular Weight: 672.01 g/mol
• Exact Mass: 671.47
• IUPAC Name: 2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-heptan-3-ylindolizine
• SMILES: CCCCCCOc1ccc(-c2ccc(-c3cn4ccc(-c5ccc(C)cc5C)cc4c3C(CC)CCCC)cc2)c(OCCCCCC)c1
• InChI: InChI=1S/C47H61NO2/c1-7-11-14-16-29-49-41-24-26-43(46(33-41)50-30-17-15-12-8-2)38-20-22-39(23-21-38)44-34-48-28-27-40(42-25-19-35(5)31-36(42)6)32-45(48)47(44)37(10-4)18-13-9-3/h19-28,31-34,37H,7-18,29-30H2,1-6H3
• InChIKey: WYWVTPURGRWQGU-UHFFFAOYSA-N
• XLogP: 14.16
• TPSA: 22.87 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.01
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-heptan-3-ylindolizine?

The IUPAC name of 2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-heptan-3-ylindolizine (CID 130310533) is 2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-heptan-3-ylindolizine.

What is the SMILES notation for 2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-heptan-3-ylindolizine?

The canonical SMILES for 2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-heptan-3-ylindolizine is CCCCCCOc1ccc(-c2ccc(-c3cn4ccc(-c5ccc(C)cc5C)cc4c3C(CC)CCCC)cc2)c(OCCCCCC)c1.

What is the InChIKey of 2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-heptan-3-ylindolizine?

The InChIKey is WYWVTPURGRWQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H61NO2/c1-7-11-14-16-29-49-41-24-26-43(46(33-41)50-30-17-15-12-8-2)38-20-22-39(23-21-38)44-34-48-28-27-40(42-25-19-35(5)31-36(42)6)32-45(48)47(44)37(10-4)18-13-9-3/h19-28,31-34,37H,7-18,29-30H2,1-6H3.

What are the key properties of 2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-heptan-3-ylindolizine?

2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-heptan-3-ylindolizine has a molecular weight of 672.01 g/mol, XLogP of 14.16, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-heptan-3-ylindolizine is sourced from PubChem (CID 130310533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130310533 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.