(Z)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-methylprop-2-enenitrile;(2E)-2-[[5-[5-[5-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]methylidene]-4-(4-methylphenyl)-3-oxobutanenitrile

C188H236N6O8S5 — CID 158997112

IUPAC(Z)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-methylprop-2-enenitrile;(2E)-2-[[5-[5-[5-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]methylidene]-4-(4-methylphenyl)-3-oxobutanenitrile
SMILESCCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3-c3cc(CCCCCC)c(-c4cc(CCCCCC)c(-c5cc(CCCCCC)c(-c6cc(CCCCCC)c(/C=C(\C#N)C(=O)Cc7ccc(C)cc7)s6)s5)s4)s3)cc2)c(C)c1.CCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3-c3ccc(C4=C5C(=O)N(CC(CC)CCCC)C(c6ccc(-c7ccc(/C=C(/C)C#N)o7)cc6)=C5C(=O)N4CC(CC)CCCC)s3)cc2)c(C)c1
InChIInChI=1S/C100H128N2O3S4.C88H108N4O5S/c1-12-20-27-33-40-79-65-93(106-91(79)69-83(70-101)89(103)63-75-47-44-71(9)45-48-75)98-81(42-35-29-22-14-3)67-95(108-98)100-82(43-36-30-23-15-4)68-94(109-100)99-80(41-34-28-21-13-2)66-92(107-99)97-96(77-51-49-76(50-52-77)85-55-53-84(61-73(85)11)104-58-37-31-24-16-5)87(62-74(19-8)39-26-18-7)88-64-78(56-57-102(88)97)86-54-46-72(10)60-90(86)105-59-38-32-25-17-6;1-12-20-25-27-50-95-71-41-44-73(62(11)54-71)66-33-37-68(38-34-66)81-75(55-63(17-6)29-22-14-3)76-56-70(74-43-32-60(9)53-78(74)96-51-28-26-21-13-2)48-49-90(76)85(81)79-46-47-80(98-79)86-83-82(87(93)92(86)59-65(19-8)31-24-16-5)84(91(88(83)94)58-64(18-7)30-23-15-4)69-39-35-67(36-40-69)77-45-42-72(97-77)52-61(10)57-89/h44-57,60-61,64-69,74H,12-43,58-59,62-63H2,1-11H3;32-49,52-54,56,63-65H,12-31,50-51,55,58-59H2,1-11H3/b83-69+;61-52-
InChIKeyJQWIHTYGICMGRX-BVGIRAIJSA-N
MW2868.32 g/mol
LogP56.06
Rot. Bonds87

About (Z)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-methylprop-2-enenitrile;(2E)-2-[[5-[5-[5-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]methylidene]-4-(4-methylphenyl)-3-oxobutanenitrile

(Z)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-methylprop-2-enenitrile;(2E)-2-[[5-[5-[5-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]methylidene]-4-(4-methylphenyl)-3-oxobutanenitrile (PubChem CID 158997112) has the molecular formula C188H236N6O8S5 and a molecular weight of 2868.32 g/mol. Its IUPAC name is (Z)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-methylprop-2-enenitrile;(2E)-2-[[5-[5-[5-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]methylidene]-4-(4-methylphenyl)-3-oxobutanenitrile.

Molecular Properties

Compound Name(Z)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-methylprop-2-enenitrile;(2E)-2-[[5-[5-[5-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]methylidene]-4-(4-methylphenyl)-3-oxobutanenitrile
PubChem CID158997112
Molecular FormulaC188H236N6O8S5
Molecular Weight2868.32 g/mol
Exact Mass2865.68
IUPAC Name(Z)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-methylprop-2-enenitrile;(2E)-2-[[5-[5-[5-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]methylidene]-4-(4-methylphenyl)-3-oxobutanenitrile
SMILESCCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3-c3cc(CCCCCC)c(-c4cc(CCCCCC)c(-c5cc(CCCCCC)c(-c6cc(CCCCCC)c(/C=C(\C#N)C(=O)Cc7ccc(C)cc7)s6)s5)s4)s3)cc2)c(C)c1.CCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3-c3ccc(C4=C5C(=O)N(CC(CC)CCCC)C(c6ccc(-c7ccc(/C=C(/C)C#N)o7)cc6)=C5C(=O)N4CC(CC)CCCC)s3)cc2)c(C)c1
InChIInChI=1S/C100H128N2O3S4.C88H108N4O5S/c1-12-20-27-33-40-79-65-93(106-91(79)69-83(70-101)89(103)63-75-47-44-71(9)45-48-75)98-81(42-35-29-22-14-3)67-95(108-98)100-82(43-36-30-23-15-4)68-94(109-100)99-80(41-34-28-21-13-2)66-92(107-99)97-96(77-51-49-76(50-52-77)85-55-53-84(61-73(85)11)104-58-37-31-24-16-5)87(62-74(19-8)39-26-18-7)88-64-78(56-57-102(88)97)86-54-46-72(10)60-90(86)105-59-38-32-25-17-6;1-12-20-25-27-50-95-71-41-44-73(62(11)54-71)66-33-37-68(38-34-66)81-75(55-63(17-6)29-22-14-3)76-56-70(74-43-32-60(9)53-78(74)96-51-28-26-21-13-2)48-49-90(76)85(81)79-46-47-80(98-79)86-83-82(87(93)92(86)59-65(19-8)31-24-16-5)84(91(88(83)94)58-64(18-7)30-23-15-4)69-39-35-67(36-40-69)77-45-42-72(97-77)52-61(10)57-89/h44-57,60-61,64-69,74H,12-43,58-59,62-63H2,1-11H3;32-49,52-54,56,63-65H,12-31,50-51,55,58-59H2,1-11H3/b83-69+;61-52-
InChIKeyJQWIHTYGICMGRX-BVGIRAIJSA-N
XLogP56.06
TPSA164.15 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds87
Heavy Atoms207
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002868.32
LogP ≤ 556.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-methylprop-2-enenitrile;(2E)-2-[[5-[5-[5-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]methylidene]-4-(4-methylphenyl)-3-oxobutanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-methylprop-2-enenitrile;(2E)-2-[[5-[5-[5-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]methylidene]-4-(4-methylphenyl)-3-oxobutanenitrile?
The IUPAC name of (Z)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-methylprop-2-enenitrile;(2E)-2-[[5-[5-[5-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]methylidene]-4-(4-methylphenyl)-3-oxobutanenitrile (CID 158997112) is (Z)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-methylprop-2-enenitrile;(2E)-2-[[5-[5-[5-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]methylidene]-4-(4-methylphenyl)-3-oxobutanenitrile.
What is the SMILES notation for (Z)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-methylprop-2-enenitrile;(2E)-2-[[5-[5-[5-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]methylidene]-4-(4-methylphenyl)-3-oxobutanenitrile?
The canonical SMILES for (Z)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-methylprop-2-enenitrile;(2E)-2-[[5-[5-[5-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]methylidene]-4-(4-methylphenyl)-3-oxobutanenitrile is CCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3-c3cc(CCCCCC)c(-c4cc(CCCCCC)c(-c5cc(CCCCCC)c(-c6cc(CCCCCC)c(/C=C(\C#N)C(=O)Cc7ccc(C)cc7)s6)s5)s4)s3)cc2)c(C)c1.CCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3-c3ccc(C4=C5C(=O)N(CC(CC)CCCC)C(c6ccc(-c7ccc(/C=C(/C)C#N)o7)cc6)=C5C(=O)N4CC(CC)CCCC)s3)cc2)c(C)c1.
What is the InChIKey of (Z)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-methylprop-2-enenitrile;(2E)-2-[[5-[5-[5-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]methylidene]-4-(4-methylphenyl)-3-oxobutanenitrile?
The InChIKey is JQWIHTYGICMGRX-BVGIRAIJSA-N. The full InChI is InChI=1S/C100H128N2O3S4.C88H108N4O5S/c1-12-20-27-33-40-79-65-93(106-91(79)69-83(70-101)89(103)63-75-47-44-71(9)45-48-75)98-81(42-35-29-22-14-3)67-95(108-98)100-82(43-36-30-23-15-4)68-94(109-100)99-80(41-34-28-21-13-2)66-92(107-99)97-96(77-51-49-76(50-52-77)85-55-53-84(61-73(85)11)104-58-37-31-24-16-5)87(62-74(19-8)39-26-18-7)88-64-78(56-57-102(88)97)86-54-46-72(10)60-90(86)105-59-38-32-25-17-6;1-12-20-25-27-50-95-71-41-44-73(62(11)54-71)66-33-37-68(38-34-66)81-75(55-63(17-6)29-22-14-3)76-56-70(74-43-32-60(9)53-78(74)96-51-28-26-21-13-2)48-49-90(76)85(81)79-46-47-80(98-79)86-83-82(87(93)92(86)59-65(19-8)31-24-16-5)84(91(88(83)94)58-64(18-7)30-23-15-4)69-39-35-67(36-40-69)77-45-42-72(97-77)52-61(10)57-89/h44-57,60-61,64-69,74H,12-43,58-59,62-63H2,1-11H3;32-49,52-54,56,63-65H,12-31,50-51,55,58-59H2,1-11H3/b83-69+;61-52-.
What are the key properties of (Z)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-methylprop-2-enenitrile;(2E)-2-[[5-[5-[5-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]methylidene]-4-(4-methylphenyl)-3-oxobutanenitrile?
(Z)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-methylprop-2-enenitrile;(2E)-2-[[5-[5-[5-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]methylidene]-4-(4-methylphenyl)-3-oxobutanenitrile has a molecular weight of 2868.32 g/mol, XLogP of 56.06, 87 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-methylprop-2-enenitrile;(2E)-2-[[5-[5-[5-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]methylidene]-4-(4-methylphenyl)-3-oxobutanenitrile is sourced from PubChem (CID 158997112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).