(E)-3-[2,4-bis(methoxymethoxy)phenyl]-1-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane

C58H64N4O12S4 — CID 158041307

IUPAC(E)-3-[2,4-bis(methoxymethoxy)phenyl]-1-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane
SMILESC#CCCC1(CCOc2ccc(C(=O)/C=C/c3ccc(O)cc3O)c(O)c2CC=C(C)C)N=N1.C#CCCC1(CCOc2ccc(C(=O)/C=C/c3ccc(OCOC)cc3OCOC)c(O)c2CC=C(C)C)N=N1.S=S=S=S
InChIInChI=1S/C31H36N2O7.C27H28N2O5.S4/c1-6-7-16-31(32-33-31)17-18-38-28-15-13-25(30(35)26(28)12-8-22(2)3)27(34)14-10-23-9-11-24(39-20-36-4)19-29(23)40-21-37-5;1-4-5-14-27(28-29-27)15-16-34-25-13-11-21(26(33)22(25)10-6-18(2)3)23(31)12-8-19-7-9-20(30)17-24(19)32;1-3-4-2/h1,8-11,13-15,19,35H,7,12,16-18,20-21H2,2-5H3;1,6-9,11-13,17,30,32-33H,5,10,14-16H2,2-3H3;/b14-10+;12-8+;
InChIKeyFIJQTCKPNSSMEF-YFDIWIKFSA-N
MW1137.43 g/mol
LogP11.65
Rot. Bonds28

About (E)-3-[2,4-bis(methoxymethoxy)phenyl]-1-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane

(E)-3-[2,4-bis(methoxymethoxy)phenyl]-1-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane (PubChem CID 158041307) has the molecular formula C58H64N4O12S4 and a molecular weight of 1137.43 g/mol. Its IUPAC name is (E)-3-[2,4-bis(methoxymethoxy)phenyl]-1-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane.

Molecular Properties

Compound Name(E)-3-[2,4-bis(methoxymethoxy)phenyl]-1-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane
PubChem CID158041307
Molecular FormulaC58H64N4O12S4
Molecular Weight1137.43 g/mol
Exact Mass1136.34
IUPAC Name(E)-3-[2,4-bis(methoxymethoxy)phenyl]-1-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane
SMILESC#CCCC1(CCOc2ccc(C(=O)/C=C/c3ccc(O)cc3O)c(O)c2CC=C(C)C)N=N1.C#CCCC1(CCOc2ccc(C(=O)/C=C/c3ccc(OCOC)cc3OCOC)c(O)c2CC=C(C)C)N=N1.S=S=S=S
InChIInChI=1S/C31H36N2O7.C27H28N2O5.S4/c1-6-7-16-31(32-33-31)17-18-38-28-15-13-25(30(35)26(28)12-8-22(2)3)27(34)14-10-23-9-11-24(39-20-36-4)19-29(23)40-21-37-5;1-4-5-14-27(28-29-27)15-16-34-25-13-11-21(26(33)22(25)10-6-18(2)3)23(31)12-8-19-7-9-20(30)17-24(19)32;1-3-4-2/h1,8-11,13-15,19,35H,7,12,16-18,20-21H2,2-5H3;1,6-9,11-13,17,30,32-33H,5,10,14-16H2,2-3H3;/b14-10+;12-8+;
InChIKeyFIJQTCKPNSSMEF-YFDIWIKFSA-N
XLogP11.65
TPSA219.88 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001137.43
LogP ≤ 511.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E)-3-[2,4-bis(methoxymethoxy)phenyl]-1-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,4-bis(methoxymethoxy)phenyl]-1-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane?
The IUPAC name of (E)-3-[2,4-bis(methoxymethoxy)phenyl]-1-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane (CID 158041307) is (E)-3-[2,4-bis(methoxymethoxy)phenyl]-1-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane.
What is the SMILES notation for (E)-3-[2,4-bis(methoxymethoxy)phenyl]-1-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane?
The canonical SMILES for (E)-3-[2,4-bis(methoxymethoxy)phenyl]-1-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane is C#CCCC1(CCOc2ccc(C(=O)/C=C/c3ccc(O)cc3O)c(O)c2CC=C(C)C)N=N1.C#CCCC1(CCOc2ccc(C(=O)/C=C/c3ccc(OCOC)cc3OCOC)c(O)c2CC=C(C)C)N=N1.S=S=S=S.
What is the InChIKey of (E)-3-[2,4-bis(methoxymethoxy)phenyl]-1-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane?
The InChIKey is FIJQTCKPNSSMEF-YFDIWIKFSA-N. The full InChI is InChI=1S/C31H36N2O7.C27H28N2O5.S4/c1-6-7-16-31(32-33-31)17-18-38-28-15-13-25(30(35)26(28)12-8-22(2)3)27(34)14-10-23-9-11-24(39-20-36-4)19-29(23)40-21-37-5;1-4-5-14-27(28-29-27)15-16-34-25-13-11-21(26(33)22(25)10-6-18(2)3)23(31)12-8-19-7-9-20(30)17-24(19)32;1-3-4-2/h1,8-11,13-15,19,35H,7,12,16-18,20-21H2,2-5H3;1,6-9,11-13,17,30,32-33H,5,10,14-16H2,2-3H3;/b14-10+;12-8+;.
What are the key properties of (E)-3-[2,4-bis(methoxymethoxy)phenyl]-1-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane?
(E)-3-[2,4-bis(methoxymethoxy)phenyl]-1-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane has a molecular weight of 1137.43 g/mol, XLogP of 11.65, 28 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,4-bis(methoxymethoxy)phenyl]-1-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane is sourced from PubChem (CID 158041307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).