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

C222H234N12O6S4 — CID 158222810

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-[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-[4-[4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]-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;(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-[4-[4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-methylprop-2-enenitrile (PubChem CID 158222810) has the molecular formula C222H234N12O6S4 and a molecular weight of 3294.66 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;(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-[4-[4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]-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;(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-[4-[4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-methylprop-2-enenitrile
• PubChem CID: 158222810
• Molecular Formula: C222H234N12O6S4
• Molecular Weight: 3294.66 g/mol
• Exact Mass: 3291.73
• 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;(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-[4-[4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-methylprop-2-enenitrile
• SMILES: CCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3-c3ccc(-c4ccc(-c5ccc(/C=C(/C)C#N)cc5)c5nsnc45)s3)cc2)c(C)c1.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.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
• InChI: InChI=1S/C78H80N4O2S.C76H80N4O2S.C68H74N4O2S2/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;1-8-12-15-23-44-81-61-35-38-63(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;1-8-12-15-17-38-73-55-29-31-56(48(7)42-55)51-25-27-53(28-26-51)65-60(43-49(11-4)19-14-10-3)61-44-54(57-30-20-46(5)41-62(57)74-39-18-16-13-9-2)36-37-72(61)68(65)64-35-34-63(75-64)59-33-32-58(66-67(59)71-76-70-66)52-23-21-50(22-24-52)40-47(6)45-69/h17-22,26-35,37-41,43-45,48-50,52,57H,8-16,23-25,46-47,51H2,1-7H3;17-22,26-43,46-48,50,55H,8-16,23-25,44-45,49H2,1-7H3;20-37,40-42,44,49H,8-19,38-39,43H2,1-7H3/b55-48-;53-46-;47-40-
• InChIKey: GDLHFMHDWUSQME-FDHPXAILSA-N
• XLogP: 63.63
• TPSA: 217.32 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 76
• Heavy Atoms: 244
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3294.66
LogP ≤ 5	63.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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'}

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;(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-[4-[4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]-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;(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-[4-[4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-methylprop-2-enenitrile (CID 158222810) 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;(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-[4-[4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]-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;(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-[4-[4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]-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;(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-[4-[4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-methylprop-2-enenitrile is CCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3-c3ccc(-c4ccc(-c5ccc(/C=C(/C)C#N)cc5)c5nsnc45)s3)cc2)c(C)c1.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.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-[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-[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-[4-[4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-methylprop-2-enenitrile?

The InChIKey is GDLHFMHDWUSQME-FDHPXAILSA-N. The full InChI is InChI=1S/C78H80N4O2S.C76H80N4O2S.C68H74N4O2S2/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;1-8-12-15-23-44-81-61-35-38-63(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;1-8-12-15-17-38-73-55-29-31-56(48(7)42-55)51-25-27-53(28-26-51)65-60(43-49(11-4)19-14-10-3)61-44-54(57-30-20-46(5)41-62(57)74-39-18-16-13-9-2)36-37-72(61)68(65)64-35-34-63(75-64)59-33-32-58(66-67(59)71-76-70-66)52-23-21-50(22-24-52)40-47(6)45-69/h17-22,26-35,37-41,43-45,48-50,52,57H,8-16,23-25,46-47,51H2,1-7H3;17-22,26-43,46-48,50,55H,8-16,23-25,44-45,49H2,1-7H3;20-37,40-42,44,49H,8-19,38-39,43H2,1-7H3/b55-48-;53-46-;47-40-.

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-[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-[4-[4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]-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;(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-[4-[4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-methylprop-2-enenitrile has a molecular weight of 3294.66 g/mol, XLogP of 63.63, 76 rotatable bonds, 0 hydrogen bond donors, and 22 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;(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-[4-[4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-methylprop-2-enenitrile is sourced from PubChem (CID 158222810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).