2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-hepta-4,6-diyn-3-yl-3-methylindolizine

C48H55NO2 — CID 130310532

IUPAC2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-hepta-4,6-diyn-3-yl-3-methylindolizine
SMILESC#CC#CC(CC)c1c(-c2ccc(-c3ccc(OCCCCCC)cc3OCCCCCC)cc2)c(C)n2ccc(-c3ccc(C)cc3C)cc12
InChIInChI=1S/C48H55NO2/c1-8-12-15-17-30-50-42-25-27-44(46(34-42)51-31-18-16-13-9-2)39-21-23-40(24-22-39)47-37(7)49-29-28-41(43-26-20-35(5)32-36(43)6)33-45(49)48(47)38(11-4)19-14-10-3/h3,20-29,32-34,38H,8-9,11-13,15-18,30-31H2,1-2,4-7H3
InChIKeyXWXNRZZCKAOWJR-UHFFFAOYSA-N
MW677.97 g/mol
LogP12.91
Rot. Bonds17

About 2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-hepta-4,6-diyn-3-yl-3-methylindolizine

2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-hepta-4,6-diyn-3-yl-3-methylindolizine (PubChem CID 130310532) has the molecular formula C48H55NO2 and a molecular weight of 677.97 g/mol. Its IUPAC name is 2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-hepta-4,6-diyn-3-yl-3-methylindolizine.

Molecular Properties

Compound Name2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-hepta-4,6-diyn-3-yl-3-methylindolizine
PubChem CID130310532
Molecular FormulaC48H55NO2
Molecular Weight677.97 g/mol
Exact Mass677.42
IUPAC Name2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-hepta-4,6-diyn-3-yl-3-methylindolizine
SMILESC#CC#CC(CC)c1c(-c2ccc(-c3ccc(OCCCCCC)cc3OCCCCCC)cc2)c(C)n2ccc(-c3ccc(C)cc3C)cc12
InChIInChI=1S/C48H55NO2/c1-8-12-15-17-30-50-42-25-27-44(46(34-42)51-31-18-16-13-9-2)39-21-23-40(24-22-39)47-37(7)49-29-28-41(43-26-20-35(5)32-36(43)6)33-45(49)48(47)38(11-4)19-14-10-3/h3,20-29,32-34,38H,8-9,11-13,15-18,30-31H2,1-2,4-7H3
InChIKeyXWXNRZZCKAOWJR-UHFFFAOYSA-N
XLogP12.91
TPSA22.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.97
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-hepta-4,6-diyn-3-yl-3-methylindolizine?
The IUPAC name of 2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-hepta-4,6-diyn-3-yl-3-methylindolizine (CID 130310532) is 2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-hepta-4,6-diyn-3-yl-3-methylindolizine.
What is the SMILES notation for 2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-hepta-4,6-diyn-3-yl-3-methylindolizine?
The canonical SMILES for 2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-hepta-4,6-diyn-3-yl-3-methylindolizine is C#CC#CC(CC)c1c(-c2ccc(-c3ccc(OCCCCCC)cc3OCCCCCC)cc2)c(C)n2ccc(-c3ccc(C)cc3C)cc12.
What is the InChIKey of 2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-hepta-4,6-diyn-3-yl-3-methylindolizine?
The InChIKey is XWXNRZZCKAOWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55NO2/c1-8-12-15-17-30-50-42-25-27-44(46(34-42)51-31-18-16-13-9-2)39-21-23-40(24-22-39)47-37(7)49-29-28-41(43-26-20-35(5)32-36(43)6)33-45(49)48(47)38(11-4)19-14-10-3/h3,20-29,32-34,38H,8-9,11-13,15-18,30-31H2,1-2,4-7H3.
What are the key properties of 2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-hepta-4,6-diyn-3-yl-3-methylindolizine?
2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-hepta-4,6-diyn-3-yl-3-methylindolizine has a molecular weight of 677.97 g/mol, XLogP of 12.91, 17 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-hepta-4,6-diyn-3-yl-3-methylindolizine is sourced from PubChem (CID 130310532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).