(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-2-pyridinyl]-2-methylprop-2-enenitrile

C62H79N3O3 — CID 130310501

IUPAC(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-2-pyridinyl]-2-methylprop-2-enenitrile
SMILESCCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3-c3ccc(/C=C(/C)C#N)nc3)cc2)c(OCCCCCC)c1
InChIInChI=1S/C62H79N3O3/c1-8-13-17-20-36-66-54-31-33-55(60(43-54)68-38-22-19-15-10-3)49-25-27-50(28-26-49)61-57(41-48(12-5)23-16-11-4)58-42-51(56-32-24-46(6)40-59(56)67-37-21-18-14-9-2)34-35-65(58)62(61)52-29-30-53(64-45-52)39-47(7)44-63/h24-35,39-40,42-43,45,48H,8-23,36-38,41H2,1-7H3/b47-39-
InChIKeyLEJGLAFNJQXCSP-MIYFWIETSA-N
MW914.33 g/mol
LogP17.87
Rot. Bonds29

About (Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-2-pyridinyl]-2-methylprop-2-enenitrile

(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-2-pyridinyl]-2-methylprop-2-enenitrile (PubChem CID 130310501) has the molecular formula C62H79N3O3 and a molecular weight of 914.33 g/mol. Its IUPAC name is (Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-2-pyridinyl]-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-2-pyridinyl]-2-methylprop-2-enenitrile
PubChem CID130310501
Molecular FormulaC62H79N3O3
Molecular Weight914.33 g/mol
Exact Mass913.61
IUPAC Name(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-2-pyridinyl]-2-methylprop-2-enenitrile
SMILESCCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3-c3ccc(/C=C(/C)C#N)nc3)cc2)c(OCCCCCC)c1
InChIInChI=1S/C62H79N3O3/c1-8-13-17-20-36-66-54-31-33-55(60(43-54)68-38-22-19-15-10-3)49-25-27-50(28-26-49)61-57(41-48(12-5)23-16-11-4)58-42-51(56-32-24-46(6)40-59(56)67-37-21-18-14-9-2)34-35-65(58)62(61)52-29-30-53(64-45-52)39-47(7)44-63/h24-35,39-40,42-43,45,48H,8-23,36-38,41H2,1-7H3/b47-39-
InChIKeyLEJGLAFNJQXCSP-MIYFWIETSA-N
XLogP17.87
TPSA68.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.33
LogP ≤ 517.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-2-pyridinyl]-2-methylprop-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-2-pyridinyl]-2-methylprop-2-enenitrile?
The IUPAC name of (Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-2-pyridinyl]-2-methylprop-2-enenitrile (CID 130310501) is (Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-2-pyridinyl]-2-methylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-2-pyridinyl]-2-methylprop-2-enenitrile?
The canonical SMILES for (Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-2-pyridinyl]-2-methylprop-2-enenitrile is CCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3-c3ccc(/C=C(/C)C#N)nc3)cc2)c(OCCCCCC)c1.
What is the InChIKey of (Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-2-pyridinyl]-2-methylprop-2-enenitrile?
The InChIKey is LEJGLAFNJQXCSP-MIYFWIETSA-N. The full InChI is InChI=1S/C62H79N3O3/c1-8-13-17-20-36-66-54-31-33-55(60(43-54)68-38-22-19-15-10-3)49-25-27-50(28-26-49)61-57(41-48(12-5)23-16-11-4)58-42-51(56-32-24-46(6)40-59(56)67-37-21-18-14-9-2)34-35-65(58)62(61)52-29-30-53(64-45-52)39-47(7)44-63/h24-35,39-40,42-43,45,48H,8-23,36-38,41H2,1-7H3/b47-39-.
What are the key properties of (Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-2-pyridinyl]-2-methylprop-2-enenitrile?
(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-2-pyridinyl]-2-methylprop-2-enenitrile has a molecular weight of 914.33 g/mol, XLogP of 17.87, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-2-pyridinyl]-2-methylprop-2-enenitrile is sourced from PubChem (CID 130310501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).