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

C61H78N2O3S — CID 130310496

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

(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile (PubChem CID 130310496) has the molecular formula C61H78N2O3S and a molecular weight of 919.37 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]thiophen-2-yl]-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]thiophen-2-yl]-2-methylprop-2-enenitrile
• PubChem CID: 130310496
• Molecular Formula: C61H78N2O3S
• Molecular Weight: 919.37 g/mol
• Exact Mass: 918.57
• IUPAC Name: (Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile
• SMILES: CCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3-c3ccc(/C=C(/C)C#N)s3)cc2)c(OCCCCCC)c1
• InChI: InChI=1S/C61H78N2O3S/c1-8-13-17-20-36-64-51-29-32-53(58(43-51)66-38-22-19-15-10-3)48-25-27-49(28-26-48)60-55(41-47(12-5)23-16-11-4)56-42-50(54-31-24-45(6)40-57(54)65-37-21-18-14-9-2)34-35-63(56)61(60)59-33-30-52(67-59)39-46(7)44-62/h24-35,39-40,42-43,47H,8-23,36-38,41H2,1-7H3/b46-39-
• InChIKey: XDGGQAUXVDOBBV-QMIKVBFTSA-N
• XLogP: 18.54
• TPSA: 55.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 29
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.37
LogP ≤ 5	18.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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]thiophen-2-yl]-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]thiophen-2-yl]-2-methylprop-2-enenitrile (CID 130310496) is (Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-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]thiophen-2-yl]-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]thiophen-2-yl]-2-methylprop-2-enenitrile is CCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3-c3ccc(/C=C(/C)C#N)s3)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]thiophen-2-yl]-2-methylprop-2-enenitrile?

The InChIKey is XDGGQAUXVDOBBV-QMIKVBFTSA-N. The full InChI is InChI=1S/C61H78N2O3S/c1-8-13-17-20-36-64-51-29-32-53(58(43-51)66-38-22-19-15-10-3)48-25-27-49(28-26-48)60-55(41-47(12-5)23-16-11-4)56-42-50(54-31-24-45(6)40-57(54)65-37-21-18-14-9-2)34-35-63(56)61(60)59-33-30-52(67-59)39-46(7)44-62/h24-35,39-40,42-43,47H,8-23,36-38,41H2,1-7H3/b46-39-.

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]thiophen-2-yl]-2-methylprop-2-enenitrile?

(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile has a molecular weight of 919.37 g/mol, XLogP of 18.54, 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]thiophen-2-yl]-2-methylprop-2-enenitrile is sourced from PubChem (CID 130310496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).