(Z)-3-[5-[8-[2-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]ethynyl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile

C78H80N4O2S — CID 130310519

IUPAC(Z)-3-[5-[8-[2-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]ethynyl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile
SMILESCCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3C#Cc3ccc(-c4ccc(/C=C(/C)C#N)s4)c4nc(-c5ccccc5)c(-c5ccccc5)nc34)cc2)c(C)c1
InChIInChI=1S/C78H80N4O2S/c1-8-12-15-23-46-83-64-37-41-66(56(7)50-64)58-31-33-59(34-32-58)74-69(51-57(11-4)25-14-10-3)71-52-63(67-39-30-54(5)49-72(67)84-47-24-16-13-9-2)44-45-82(71)70(74)42-36-62-35-40-68(73-43-38-65(85-73)48-55(6)53-79)78-77(62)80-75(60-26-19-17-20-27-60)76(81-78)61-28-21-18-22-29-61/h17-22,26-35,37-41,43-45,48-50,52,57H,8-16,23-25,46-47,51H2,1-7H3/b55-48-
InChIKeyIBNOHMMAMOBGOB-RRYZJWMJSA-N
MW1137.59 g/mol
LogP21.57
Rot. Bonds25

About (Z)-3-[5-[8-[2-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]ethynyl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile

(Z)-3-[5-[8-[2-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]ethynyl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile (PubChem CID 130310519) has the molecular formula C78H80N4O2S and a molecular weight of 1137.59 g/mol. Its IUPAC name is (Z)-3-[5-[8-[2-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]ethynyl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[5-[8-[2-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]ethynyl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile
PubChem CID130310519
Molecular FormulaC78H80N4O2S
Molecular Weight1137.59 g/mol
Exact Mass1136.60
IUPAC Name(Z)-3-[5-[8-[2-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]ethynyl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile
SMILESCCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3C#Cc3ccc(-c4ccc(/C=C(/C)C#N)s4)c4nc(-c5ccccc5)c(-c5ccccc5)nc34)cc2)c(C)c1
InChIInChI=1S/C78H80N4O2S/c1-8-12-15-23-46-83-64-37-41-66(56(7)50-64)58-31-33-59(34-32-58)74-69(51-57(11-4)25-14-10-3)71-52-63(67-39-30-54(5)49-72(67)84-47-24-16-13-9-2)44-45-82(71)70(74)42-36-62-35-40-68(73-43-38-65(85-73)48-55(6)53-79)78-77(62)80-75(60-26-19-17-20-27-60)76(81-78)61-28-21-18-22-29-61/h17-22,26-35,37-41,43-45,48-50,52,57H,8-16,23-25,46-47,51H2,1-7H3/b55-48-
InChIKeyIBNOHMMAMOBGOB-RRYZJWMJSA-N
XLogP21.57
TPSA72.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001137.59
LogP ≤ 521.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-3-[5-[8-[2-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]ethynyl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[8-[2-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]ethynyl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile?
The IUPAC name of (Z)-3-[5-[8-[2-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]ethynyl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile (CID 130310519) is (Z)-3-[5-[8-[2-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]ethynyl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[5-[8-[2-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]ethynyl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile?
The canonical SMILES for (Z)-3-[5-[8-[2-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]ethynyl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile is CCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3C#Cc3ccc(-c4ccc(/C=C(/C)C#N)s4)c4nc(-c5ccccc5)c(-c5ccccc5)nc34)cc2)c(C)c1.
What is the InChIKey of (Z)-3-[5-[8-[2-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]ethynyl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile?
The InChIKey is IBNOHMMAMOBGOB-RRYZJWMJSA-N. The full InChI is InChI=1S/C78H80N4O2S/c1-8-12-15-23-46-83-64-37-41-66(56(7)50-64)58-31-33-59(34-32-58)74-69(51-57(11-4)25-14-10-3)71-52-63(67-39-30-54(5)49-72(67)84-47-24-16-13-9-2)44-45-82(71)70(74)42-36-62-35-40-68(73-43-38-65(85-73)48-55(6)53-79)78-77(62)80-75(60-26-19-17-20-27-60)76(81-78)61-28-21-18-22-29-61/h17-22,26-35,37-41,43-45,48-50,52,57H,8-16,23-25,46-47,51H2,1-7H3/b55-48-.
What are the key properties of (Z)-3-[5-[8-[2-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]ethynyl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile?
(Z)-3-[5-[8-[2-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]ethynyl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile has a molecular weight of 1137.59 g/mol, XLogP of 21.57, 25 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[8-[2-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]ethynyl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile is sourced from PubChem (CID 130310519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).