(Z)-2-cyano-3-[5-[7-(2,4-dihexoxyphenyl)-2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)indolizin-3-yl]thiophen-2-yl]prop-2-enoic acid

C66H86N2O6S — CID 177497726

IUPAC(Z)-2-cyano-3-[5-[7-(2,4-dihexoxyphenyl)-2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)indolizin-3-yl]thiophen-2-yl]prop-2-enoic acid
SMILESCCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(OCCCCCC)cc5OCCCCCC)ccn4c3-c3ccc(/C=C(/C#N)C(=O)O)s3)cc2)c(OCCCCCC)c1
InChIInChI=1S/C66H86N2O6S/c1-7-13-18-22-39-71-54-31-34-57(61(46-54)73-41-24-20-15-9-3)50-27-29-51(30-28-50)64-59(43-49(12-6)26-17-11-5)60-45-52(37-38-68(60)65(64)63-36-33-56(75-63)44-53(48-67)66(69)70)58-35-32-55(72-40-23-19-14-8-2)47-62(58)74-42-25-21-16-10-4/h27-38,44-47,49H,7-26,39-43H2,1-6H3,(H,69,70)/b53-44-
InChIKeyUPDXGCGDGBLJBS-VIVIGYJNSA-N
MW1035.49 g/mol
LogP19.26
Rot. Bonds36

About (Z)-2-cyano-3-[5-[7-(2,4-dihexoxyphenyl)-2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)indolizin-3-yl]thiophen-2-yl]prop-2-enoic acid

(Z)-2-cyano-3-[5-[7-(2,4-dihexoxyphenyl)-2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)indolizin-3-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 177497726) has the molecular formula C66H86N2O6S and a molecular weight of 1035.49 g/mol. Its IUPAC name is (Z)-2-cyano-3-[5-[7-(2,4-dihexoxyphenyl)-2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)indolizin-3-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-[5-[7-(2,4-dihexoxyphenyl)-2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)indolizin-3-yl]thiophen-2-yl]prop-2-enoic acid
PubChem CID177497726
Molecular FormulaC66H86N2O6S
Molecular Weight1035.49 g/mol
Exact Mass1034.62
IUPAC Name(Z)-2-cyano-3-[5-[7-(2,4-dihexoxyphenyl)-2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)indolizin-3-yl]thiophen-2-yl]prop-2-enoic acid
SMILESCCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(OCCCCCC)cc5OCCCCCC)ccn4c3-c3ccc(/C=C(/C#N)C(=O)O)s3)cc2)c(OCCCCCC)c1
InChIInChI=1S/C66H86N2O6S/c1-7-13-18-22-39-71-54-31-34-57(61(46-54)73-41-24-20-15-9-3)50-27-29-51(30-28-50)64-59(43-49(12-6)26-17-11-5)60-45-52(37-38-68(60)65(64)63-36-33-56(75-63)44-53(48-67)66(69)70)58-35-32-55(72-40-23-19-14-8-2)47-62(58)74-42-25-21-16-10-4/h27-38,44-47,49H,7-26,39-43H2,1-6H3,(H,69,70)/b53-44-
InChIKeyUPDXGCGDGBLJBS-VIVIGYJNSA-N
XLogP19.26
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.49
LogP ≤ 519.26
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[5-[7-(2,4-dihexoxyphenyl)-2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)indolizin-3-yl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-[5-[7-(2,4-dihexoxyphenyl)-2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)indolizin-3-yl]thiophen-2-yl]prop-2-enoic acid (CID 177497726) is (Z)-2-cyano-3-[5-[7-(2,4-dihexoxyphenyl)-2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)indolizin-3-yl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-[5-[7-(2,4-dihexoxyphenyl)-2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)indolizin-3-yl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-[5-[7-(2,4-dihexoxyphenyl)-2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)indolizin-3-yl]thiophen-2-yl]prop-2-enoic acid is CCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(OCCCCCC)cc5OCCCCCC)ccn4c3-c3ccc(/C=C(/C#N)C(=O)O)s3)cc2)c(OCCCCCC)c1.
What is the InChIKey of (Z)-2-cyano-3-[5-[7-(2,4-dihexoxyphenyl)-2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)indolizin-3-yl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is UPDXGCGDGBLJBS-VIVIGYJNSA-N. The full InChI is InChI=1S/C66H86N2O6S/c1-7-13-18-22-39-71-54-31-34-57(61(46-54)73-41-24-20-15-9-3)50-27-29-51(30-28-50)64-59(43-49(12-6)26-17-11-5)60-45-52(37-38-68(60)65(64)63-36-33-56(75-63)44-53(48-67)66(69)70)58-35-32-55(72-40-23-19-14-8-2)47-62(58)74-42-25-21-16-10-4/h27-38,44-47,49H,7-26,39-43H2,1-6H3,(H,69,70)/b53-44-.
What are the key properties of (Z)-2-cyano-3-[5-[7-(2,4-dihexoxyphenyl)-2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)indolizin-3-yl]thiophen-2-yl]prop-2-enoic acid?
(Z)-2-cyano-3-[5-[7-(2,4-dihexoxyphenyl)-2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)indolizin-3-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 1035.49 g/mol, XLogP of 19.26, 36 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[5-[7-(2,4-dihexoxyphenyl)-2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)indolizin-3-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 177497726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).