4-[(6E)-2-[(E)-2-(5,6-dibutoxy-3-ethyl-1,1-dimethylinden-2-yl)ethenyl]-6-[(2Z)-2-(5,6-dibutoxy-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]morpholine

C55H80N2O5 — CID 59871093

IUPAC4-[(6E)-2-[(E)-2-(5,6-dibutoxy-3-ethyl-1,1-dimethylinden-2-yl)ethenyl]-6-[(2Z)-2-(5,6-dibutoxy-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]morpholine
SMILESCCCCOc1cc2c(cc1OCCCC)C(C)(C)C(/C=C/C1=C(N3CCOCC3)/C(=C/C=C3\N(CC)c4cc(OCCCC)c(OCCCC)cc4C3(C)C)CCC1)=C2CC
InChIInChI=1S/C55H80N2O5/c1-11-17-30-59-48-36-43-42(15-5)44(54(7,8)45(43)37-49(48)60-31-18-12-2)26-24-40-22-21-23-41(53(40)56-28-34-58-35-29-56)25-27-52-55(9,10)46-38-50(61-32-19-13-3)51(62-33-20-14-4)39-47(46)57(52)16-6/h24-27,36-39H,11-23,28-35H2,1-10H3/b26-24+,41-25+,52-27-
InChIKeyCPGMPOJFMYHTND-NMTKRDABSA-N
MW849.25 g/mol
LogP13.81
Rot. Bonds22

About 4-[(6E)-2-[(E)-2-(5,6-dibutoxy-3-ethyl-1,1-dimethylinden-2-yl)ethenyl]-6-[(2Z)-2-(5,6-dibutoxy-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]morpholine

4-[(6E)-2-[(E)-2-(5,6-dibutoxy-3-ethyl-1,1-dimethylinden-2-yl)ethenyl]-6-[(2Z)-2-(5,6-dibutoxy-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]morpholine (PubChem CID 59871093) has the molecular formula C55H80N2O5 and a molecular weight of 849.25 g/mol. Its IUPAC name is 4-[(6E)-2-[(E)-2-(5,6-dibutoxy-3-ethyl-1,1-dimethylinden-2-yl)ethenyl]-6-[(2Z)-2-(5,6-dibutoxy-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]morpholine.

Molecular Properties

Compound Name4-[(6E)-2-[(E)-2-(5,6-dibutoxy-3-ethyl-1,1-dimethylinden-2-yl)ethenyl]-6-[(2Z)-2-(5,6-dibutoxy-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]morpholine
PubChem CID59871093
Molecular FormulaC55H80N2O5
Molecular Weight849.25 g/mol
Exact Mass848.61
IUPAC Name4-[(6E)-2-[(E)-2-(5,6-dibutoxy-3-ethyl-1,1-dimethylinden-2-yl)ethenyl]-6-[(2Z)-2-(5,6-dibutoxy-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]morpholine
SMILESCCCCOc1cc2c(cc1OCCCC)C(C)(C)C(/C=C/C1=C(N3CCOCC3)/C(=C/C=C3\N(CC)c4cc(OCCCC)c(OCCCC)cc4C3(C)C)CCC1)=C2CC
InChIInChI=1S/C55H80N2O5/c1-11-17-30-59-48-36-43-42(15-5)44(54(7,8)45(43)37-49(48)60-31-18-12-2)26-24-40-22-21-23-41(53(40)56-28-34-58-35-29-56)25-27-52-55(9,10)46-38-50(61-32-19-13-3)51(62-33-20-14-4)39-47(46)57(52)16-6/h24-27,36-39H,11-23,28-35H2,1-10H3/b26-24+,41-25+,52-27-
InChIKeyCPGMPOJFMYHTND-NMTKRDABSA-N
XLogP13.81
TPSA52.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.25
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(6E)-2-[(E)-2-(5,6-dibutoxy-3-ethyl-1,1-dimethylinden-2-yl)ethenyl]-6-[(2Z)-2-(5,6-dibutoxy-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]morpholine with MolForge

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Related Compounds

4-[2-[(E)-2-[(3E)-3-[(2Z)-2-[1-(3-carboxypropyl)-5,6-dimethoxy-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-5,6-dimethoxy-3,3-dimethylinden-1-yl]butanoic acid
CID 59871099
2-[2-[3-[2-(3,3-dimethylindol-2-yl)ethenyl]-2-piperazin-1-ylcyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole;hydroiodide
CID 174060112
(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-4,6-dimethoxy-1,1-dimethylinden-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5,7-dimethoxy-3,3-dimethylindole
CID 59871079
1-butyl-2-[2-[3-[2-(1-butyl-5,6-dimethoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5,6-dimethoxy-3,3-dimethylindole
CID 76600758
[1-butyl-2-[2-[3-[2-(1-butyl-5,6-dimethoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-3,3-dimethylindol-6-yl]methanol
CID 76609809
(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-methyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole
CID 90439977
4-[(2E)-2-[(2Z)-2-(5-ethoxy-1-ethyl-3,3,7-trimethylindol-2-ylidene)ethylidene]-6-[2-(1-ethyl-5-ethynoxy-3,3,7-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]morpholin-4-ium
CID 160633756
(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-6-(trioxidanylsulfanyl)inden-2-yl]ethenyl]-2-(4-isothiocyanatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 59950551
2,5-dibutoxy-4-morpholin-4-ylaniline;sulfuric acid
CID 3025701
trisodium;(2E)-2-[(2E)-2-[2-(3-butoxy-2,6-difluorophenyl)-3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate
CID 140558945
2-[2-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)-3-[2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole
CID 91279927
[(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl] acetate
CID 10349426

Frequently Asked Questions

What is the IUPAC name of 4-[(6E)-2-[(E)-2-(5,6-dibutoxy-3-ethyl-1,1-dimethylinden-2-yl)ethenyl]-6-[(2Z)-2-(5,6-dibutoxy-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]morpholine?
The IUPAC name of 4-[(6E)-2-[(E)-2-(5,6-dibutoxy-3-ethyl-1,1-dimethylinden-2-yl)ethenyl]-6-[(2Z)-2-(5,6-dibutoxy-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]morpholine (CID 59871093) is 4-[(6E)-2-[(E)-2-(5,6-dibutoxy-3-ethyl-1,1-dimethylinden-2-yl)ethenyl]-6-[(2Z)-2-(5,6-dibutoxy-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]morpholine.
What is the SMILES notation for 4-[(6E)-2-[(E)-2-(5,6-dibutoxy-3-ethyl-1,1-dimethylinden-2-yl)ethenyl]-6-[(2Z)-2-(5,6-dibutoxy-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]morpholine?
The canonical SMILES for 4-[(6E)-2-[(E)-2-(5,6-dibutoxy-3-ethyl-1,1-dimethylinden-2-yl)ethenyl]-6-[(2Z)-2-(5,6-dibutoxy-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]morpholine is CCCCOc1cc2c(cc1OCCCC)C(C)(C)C(/C=C/C1=C(N3CCOCC3)/C(=C/C=C3\N(CC)c4cc(OCCCC)c(OCCCC)cc4C3(C)C)CCC1)=C2CC.
What is the InChIKey of 4-[(6E)-2-[(E)-2-(5,6-dibutoxy-3-ethyl-1,1-dimethylinden-2-yl)ethenyl]-6-[(2Z)-2-(5,6-dibutoxy-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]morpholine?
The InChIKey is CPGMPOJFMYHTND-NMTKRDABSA-N. The full InChI is InChI=1S/C55H80N2O5/c1-11-17-30-59-48-36-43-42(15-5)44(54(7,8)45(43)37-49(48)60-31-18-12-2)26-24-40-22-21-23-41(53(40)56-28-34-58-35-29-56)25-27-52-55(9,10)46-38-50(61-32-19-13-3)51(62-33-20-14-4)39-47(46)57(52)16-6/h24-27,36-39H,11-23,28-35H2,1-10H3/b26-24+,41-25+,52-27-.
What are the key properties of 4-[(6E)-2-[(E)-2-(5,6-dibutoxy-3-ethyl-1,1-dimethylinden-2-yl)ethenyl]-6-[(2Z)-2-(5,6-dibutoxy-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]morpholine?
4-[(6E)-2-[(E)-2-(5,6-dibutoxy-3-ethyl-1,1-dimethylinden-2-yl)ethenyl]-6-[(2Z)-2-(5,6-dibutoxy-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]morpholine has a molecular weight of 849.25 g/mol, XLogP of 13.81, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6E)-2-[(E)-2-(5,6-dibutoxy-3-ethyl-1,1-dimethylinden-2-yl)ethenyl]-6-[(2Z)-2-(5,6-dibutoxy-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]morpholine is sourced from PubChem (CID 59871093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).