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

C47H61NO2 — CID 130310533

IUPAC2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-heptan-3-ylindolizine
SMILESCCCCCCOc1ccc(-c2ccc(-c3cn4ccc(-c5ccc(C)cc5C)cc4c3C(CC)CCCC)cc2)c(OCCCCCC)c1
InChIInChI=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
InChIKeyWYWVTPURGRWQGU-UHFFFAOYSA-N
MW672.01 g/mol
LogP14.16
Rot. Bonds20

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 Name2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-heptan-3-ylindolizine
PubChem CID130310533
Molecular FormulaC47H61NO2
Molecular Weight672.01 g/mol
Exact Mass671.47
IUPAC Name2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-heptan-3-ylindolizine
SMILESCCCCCCOc1ccc(-c2ccc(-c3cn4ccc(-c5ccc(C)cc5C)cc4c3C(CC)CCCC)cc2)c(OCCCCCC)c1
InChIInChI=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
InChIKeyWYWVTPURGRWQGU-UHFFFAOYSA-N
XLogP14.16
TPSA22.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.01
LogP ≤ 514.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).