(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

C100H128N2O3S4 — CID 158997113

IUPAC(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
InChIInChI=1S/C100H128N2O3S4/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/h44-57,60-61,64-69,74H,12-43,58-59,62-63H2,1-11H3/b83-69+
InChIKeyZZYQBEBONGXIBR-ZCGYKYSWSA-N
MW1534.40 g/mol
LogP31.67
Rot. Bonds49

About (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

(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 158997113) has the molecular formula C100H128N2O3S4 and a molecular weight of 1534.40 g/mol. Its IUPAC name is (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(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 CID158997113
Molecular FormulaC100H128N2O3S4
Molecular Weight1534.40 g/mol
Exact Mass1532.88
IUPAC Name(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
InChIInChI=1S/C100H128N2O3S4/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/h44-57,60-61,64-69,74H,12-43,58-59,62-63H2,1-11H3/b83-69+
InChIKeyZZYQBEBONGXIBR-ZCGYKYSWSA-N
XLogP31.67
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds49
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001534.40
LogP ≤ 531.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 (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 (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 (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 158997113) is (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 (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 (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.
What is the InChIKey of (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 ZZYQBEBONGXIBR-ZCGYKYSWSA-N. The full InChI is InChI=1S/C100H128N2O3S4/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/h44-57,60-61,64-69,74H,12-43,58-59,62-63H2,1-11H3/b83-69+.
What are the key properties of (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?
(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 1534.40 g/mol, XLogP of 31.67, 49 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 158997113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).