(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

C88H108N4O5S — CID 130310512

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
SMILESCCCCCCOc1ccc(-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/C88H108N4O5S/c1-12-20-25-27-50-95-71-41-44-73(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/h32-49,52-54,56,63-65H,12-31,50-51,55,58-59H2,1-11H3/b61-52-
InChIKeyFWHDGNGSTZELBH-LNTNSUIHSA-N
MW1333.92 g/mol
LogP24.39
Rot. Bonds38

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

(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 (PubChem CID 130310512) has the molecular formula C88H108N4O5S and a molecular weight of 1333.92 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.

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
PubChem CID130310512
Molecular FormulaC88H108N4O5S
Molecular Weight1333.92 g/mol
Exact Mass1332.80
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
SMILESCCCCCCOc1ccc(-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/C88H108N4O5S/c1-12-20-25-27-50-95-71-41-44-73(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/h32-49,52-54,56,63-65H,12-31,50-51,55,58-59H2,1-11H3/b61-52-
InChIKeyFWHDGNGSTZELBH-LNTNSUIHSA-N
XLogP24.39
TPSA100.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001333.92
LogP ≤ 524.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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 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?
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 (CID 130310512) 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.
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?
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 is 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?
The InChIKey is FWHDGNGSTZELBH-LNTNSUIHSA-N. The full InChI is InChI=1S/C88H108N4O5S/c1-12-20-25-27-50-95-71-41-44-73(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/h32-49,52-54,56,63-65H,12-31,50-51,55,58-59H2,1-11H3/b61-52-.
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?
(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 has a molecular weight of 1333.92 g/mol, XLogP of 24.39, 38 rotatable bonds, 0 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 130310512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).