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

C76H80N4O2S — CID 130310516

IUPAC(Z)-3-[5-[8-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile
SMILESCCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3-c3ccc(-c4ccc(/C=C(/C)C#N)s4)c4nc(-c5ccccc5)c(-c5ccccc5)nc34)cc2)c(C)c1
InChIInChI=1S/C76H80N4O2S/c1-8-12-15-23-44-81-61-35-38-63(54(7)48-61)56-31-33-57(34-32-56)71-67(49-55(11-4)25-14-10-3)68-50-60(64-37-30-52(5)47-69(64)82-45-24-16-13-9-2)42-43-80(68)76(71)66-40-39-65(70-41-36-62(83-70)46-53(6)51-77)74-75(66)79-73(59-28-21-18-22-29-59)72(78-74)58-26-19-17-20-27-58/h17-22,26-43,46-48,50,55H,8-16,23-25,44-45,49H2,1-7H3/b53-46-
InChIKeyGFZLRAVFJCPLHO-UVOZNWEWSA-N
MW1113.57 g/mol
LogP21.83
Rot. Bonds26

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

(Z)-3-[5-[8-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile (PubChem CID 130310516) has the molecular formula C76H80N4O2S and a molecular weight of 1113.57 g/mol. Its IUPAC name is (Z)-3-[5-[8-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[5-[8-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile
PubChem CID130310516
Molecular FormulaC76H80N4O2S
Molecular Weight1113.57 g/mol
Exact Mass1112.60
IUPAC Name(Z)-3-[5-[8-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile
SMILESCCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3-c3ccc(-c4ccc(/C=C(/C)C#N)s4)c4nc(-c5ccccc5)c(-c5ccccc5)nc34)cc2)c(C)c1
InChIInChI=1S/C76H80N4O2S/c1-8-12-15-23-44-81-61-35-38-63(54(7)48-61)56-31-33-57(34-32-56)71-67(49-55(11-4)25-14-10-3)68-50-60(64-37-30-52(5)47-69(64)82-45-24-16-13-9-2)42-43-80(68)76(71)66-40-39-65(70-41-36-62(83-70)46-53(6)51-77)74-75(66)79-73(59-28-21-18-22-29-59)72(78-74)58-26-19-17-20-27-58/h17-22,26-43,46-48,50,55H,8-16,23-25,44-45,49H2,1-7H3/b53-46-
InChIKeyGFZLRAVFJCPLHO-UVOZNWEWSA-N
XLogP21.83
TPSA72.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001113.57
LogP ≤ 521.83
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'}

Analyze (Z)-3-[5-[8-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]-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-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile?
The IUPAC name of (Z)-3-[5-[8-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile (CID 130310516) is (Z)-3-[5-[8-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[5-[8-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile?
The canonical SMILES for (Z)-3-[5-[8-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile is CCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3-c3ccc(-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-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile?
The InChIKey is GFZLRAVFJCPLHO-UVOZNWEWSA-N. The full InChI is InChI=1S/C76H80N4O2S/c1-8-12-15-23-44-81-61-35-38-63(54(7)48-61)56-31-33-57(34-32-56)71-67(49-55(11-4)25-14-10-3)68-50-60(64-37-30-52(5)47-69(64)82-45-24-16-13-9-2)42-43-80(68)76(71)66-40-39-65(70-41-36-62(83-70)46-53(6)51-77)74-75(66)79-73(59-28-21-18-22-29-59)72(78-74)58-26-19-17-20-27-58/h17-22,26-43,46-48,50,55H,8-16,23-25,44-45,49H2,1-7H3/b53-46-.
What are the key properties of (Z)-3-[5-[8-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile?
(Z)-3-[5-[8-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile has a molecular weight of 1113.57 g/mol, XLogP of 21.83, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[8-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile is sourced from PubChem (CID 130310516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).