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

C80H82N4O2S2 — CID 130310515

IUPAC(Z)-3-[5-[8-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-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(-c5ccc(/C=C(/C)C#N)s5)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)s3)cc2)c(C)c1
InChIInChI=1S/C80H82N4O2S2/c1-8-12-15-23-46-85-63-35-38-65(56(7)50-63)58-31-33-59(34-32-58)75-69(51-57(11-4)25-14-10-3)70-52-62(66-37-30-54(5)49-71(66)86-47-24-16-13-9-2)44-45-84(70)80(75)74-43-42-73(88-74)68-40-39-67(72-41-36-64(87-72)48-55(6)53-81)78-79(68)83-77(61-28-21-18-22-29-61)76(82-78)60-26-19-17-20-27-60/h17-22,26-45,48-50,52,57H,8-16,23-25,46-47,51H2,1-7H3/b55-48-
InChIKeyLHDLPQCLLDNXCY-RRYZJWMJSA-N
MW1195.70 g/mol
LogP23.56
Rot. Bonds27

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

(Z)-3-[5-[8-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile (PubChem CID 130310515) has the molecular formula C80H82N4O2S2 and a molecular weight of 1195.70 g/mol. Its IUPAC name is (Z)-3-[5-[8-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[5-[8-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile
PubChem CID130310515
Molecular FormulaC80H82N4O2S2
Molecular Weight1195.70 g/mol
Exact Mass1194.59
IUPAC Name(Z)-3-[5-[8-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-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(-c5ccc(/C=C(/C)C#N)s5)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)s3)cc2)c(C)c1
InChIInChI=1S/C80H82N4O2S2/c1-8-12-15-23-46-85-63-35-38-65(56(7)50-63)58-31-33-59(34-32-58)75-69(51-57(11-4)25-14-10-3)70-52-62(66-37-30-54(5)49-71(66)86-47-24-16-13-9-2)44-45-84(70)80(75)74-43-42-73(88-74)68-40-39-67(72-41-36-64(87-72)48-55(6)53-81)78-79(68)83-77(61-28-21-18-22-29-61)76(82-78)60-26-19-17-20-27-60/h17-22,26-45,48-50,52,57H,8-16,23-25,46-47,51H2,1-7H3/b55-48-
InChIKeyLHDLPQCLLDNXCY-RRYZJWMJSA-N
XLogP23.56
TPSA72.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001195.70
LogP ≤ 523.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-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-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile?
The IUPAC name of (Z)-3-[5-[8-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile (CID 130310515) is (Z)-3-[5-[8-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[5-[8-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile?
The canonical SMILES for (Z)-3-[5-[8-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-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(-c5ccc(/C=C(/C)C#N)s5)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)s3)cc2)c(C)c1.
What is the InChIKey of (Z)-3-[5-[8-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile?
The InChIKey is LHDLPQCLLDNXCY-RRYZJWMJSA-N. The full InChI is InChI=1S/C80H82N4O2S2/c1-8-12-15-23-46-85-63-35-38-65(56(7)50-63)58-31-33-59(34-32-58)75-69(51-57(11-4)25-14-10-3)70-52-62(66-37-30-54(5)49-71(66)86-47-24-16-13-9-2)44-45-84(70)80(75)74-43-42-73(88-74)68-40-39-67(72-41-36-64(87-72)48-55(6)53-81)78-79(68)83-77(61-28-21-18-22-29-61)76(82-78)60-26-19-17-20-27-60/h17-22,26-45,48-50,52,57H,8-16,23-25,46-47,51H2,1-7H3/b55-48-.
What are the key properties of (Z)-3-[5-[8-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile?
(Z)-3-[5-[8-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile has a molecular weight of 1195.70 g/mol, XLogP of 23.56, 27 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[8-[5-[1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)-2-[4-(4-hexoxy-2-methylphenyl)phenyl]indolizin-3-yl]thiophen-2-yl]-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-2-methylprop-2-enenitrile is sourced from PubChem (CID 130310515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).