(2Z,3E)-2-[1-[4-cyclobutyl-3-(2-methyl-5-phenylphenyl)phenyl]ethylidene]-3-(3-methylidene-5-phenyl-4,5-dihydro-1-benzofuran-2-ylidene)-5-thiophen-2-yl-3a,7a-dihydro-1-benzofuran

C52H44O2S — CID 144670199

IUPAC(2Z,3E)-2-[1-[4-cyclobutyl-3-(2-methyl-5-phenylphenyl)phenyl]ethylidene]-3-(3-methylidene-5-phenyl-4,5-dihydro-1-benzofuran-2-ylidene)-5-thiophen-2-yl-3a,7a-dihydro-1-benzofuran
SMILESC=c1c2c(o/c1=C1C(=C(\C)c3ccc(C4CCC4)c(-c4cc(-c5ccccc5)ccc4C)c3)/OC3C=CC(c4cccs4)=CC/13)C=CC(c1ccccc1)C2
InChIInChI=1S/C52H44O2S/c1-32-19-20-39(35-12-6-4-7-13-35)29-43(32)45-28-38(21-24-42(45)37-16-10-17-37)33(2)51-50(46-31-41(23-26-48(46)54-51)49-18-11-27-55-49)52-34(3)44-30-40(22-25-47(44)53-52)36-14-8-5-9-15-36/h4-9,11-15,18-29,31,37,40,46,48H,3,10,16-17,30H2,1-2H3/b51-33-,52-50+
InChIKeyDMGYXKLTKMFIHG-CYAFVCAOSA-N
MW732.99 g/mol
LogP12.26
Rot. Bonds6

About (2Z,3E)-2-[1-[4-cyclobutyl-3-(2-methyl-5-phenylphenyl)phenyl]ethylidene]-3-(3-methylidene-5-phenyl-4,5-dihydro-1-benzofuran-2-ylidene)-5-thiophen-2-yl-3a,7a-dihydro-1-benzofuran

(2Z,3E)-2-[1-[4-cyclobutyl-3-(2-methyl-5-phenylphenyl)phenyl]ethylidene]-3-(3-methylidene-5-phenyl-4,5-dihydro-1-benzofuran-2-ylidene)-5-thiophen-2-yl-3a,7a-dihydro-1-benzofuran (PubChem CID 144670199) has the molecular formula C52H44O2S and a molecular weight of 732.99 g/mol. Its IUPAC name is (2Z,3E)-2-[1-[4-cyclobutyl-3-(2-methyl-5-phenylphenyl)phenyl]ethylidene]-3-(3-methylidene-5-phenyl-4,5-dihydro-1-benzofuran-2-ylidene)-5-thiophen-2-yl-3a,7a-dihydro-1-benzofuran.

Molecular Properties

Compound Name(2Z,3E)-2-[1-[4-cyclobutyl-3-(2-methyl-5-phenylphenyl)phenyl]ethylidene]-3-(3-methylidene-5-phenyl-4,5-dihydro-1-benzofuran-2-ylidene)-5-thiophen-2-yl-3a,7a-dihydro-1-benzofuran
PubChem CID144670199
Molecular FormulaC52H44O2S
Molecular Weight732.99 g/mol
Exact Mass732.31
IUPAC Name(2Z,3E)-2-[1-[4-cyclobutyl-3-(2-methyl-5-phenylphenyl)phenyl]ethylidene]-3-(3-methylidene-5-phenyl-4,5-dihydro-1-benzofuran-2-ylidene)-5-thiophen-2-yl-3a,7a-dihydro-1-benzofuran
SMILESC=c1c2c(o/c1=C1C(=C(\C)c3ccc(C4CCC4)c(-c4cc(-c5ccccc5)ccc4C)c3)/OC3C=CC(c4cccs4)=CC/13)C=CC(c1ccccc1)C2
InChIInChI=1S/C52H44O2S/c1-32-19-20-39(35-12-6-4-7-13-35)29-43(32)45-28-38(21-24-42(45)37-16-10-17-37)33(2)51-50(46-31-41(23-26-48(46)54-51)49-18-11-27-55-49)52-34(3)44-30-40(22-25-47(44)53-52)36-14-8-5-9-15-36/h4-9,11-15,18-29,31,37,40,46,48H,3,10,16-17,30H2,1-2H3/b51-33-,52-50+
InChIKeyDMGYXKLTKMFIHG-CYAFVCAOSA-N
XLogP12.26
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.99
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2Z,3E)-2-[1-[4-cyclobutyl-3-(2-methyl-5-phenylphenyl)phenyl]ethylidene]-3-(3-methylidene-5-phenyl-4,5-dihydro-1-benzofuran-2-ylidene)-5-thiophen-2-yl-3a,7a-dihydro-1-benzofuran with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,3E)-2-[1-[4-cyclobutyl-3-(2-methyl-5-phenylphenyl)phenyl]ethylidene]-3-(3-methylidene-5-phenyl-4,5-dihydro-1-benzofuran-2-ylidene)-5-thiophen-2-yl-3a,7a-dihydro-1-benzofuran?
The IUPAC name of (2Z,3E)-2-[1-[4-cyclobutyl-3-(2-methyl-5-phenylphenyl)phenyl]ethylidene]-3-(3-methylidene-5-phenyl-4,5-dihydro-1-benzofuran-2-ylidene)-5-thiophen-2-yl-3a,7a-dihydro-1-benzofuran (CID 144670199) is (2Z,3E)-2-[1-[4-cyclobutyl-3-(2-methyl-5-phenylphenyl)phenyl]ethylidene]-3-(3-methylidene-5-phenyl-4,5-dihydro-1-benzofuran-2-ylidene)-5-thiophen-2-yl-3a,7a-dihydro-1-benzofuran.
What is the SMILES notation for (2Z,3E)-2-[1-[4-cyclobutyl-3-(2-methyl-5-phenylphenyl)phenyl]ethylidene]-3-(3-methylidene-5-phenyl-4,5-dihydro-1-benzofuran-2-ylidene)-5-thiophen-2-yl-3a,7a-dihydro-1-benzofuran?
The canonical SMILES for (2Z,3E)-2-[1-[4-cyclobutyl-3-(2-methyl-5-phenylphenyl)phenyl]ethylidene]-3-(3-methylidene-5-phenyl-4,5-dihydro-1-benzofuran-2-ylidene)-5-thiophen-2-yl-3a,7a-dihydro-1-benzofuran is C=c1c2c(o/c1=C1C(=C(\C)c3ccc(C4CCC4)c(-c4cc(-c5ccccc5)ccc4C)c3)/OC3C=CC(c4cccs4)=CC/13)C=CC(c1ccccc1)C2.
What is the InChIKey of (2Z,3E)-2-[1-[4-cyclobutyl-3-(2-methyl-5-phenylphenyl)phenyl]ethylidene]-3-(3-methylidene-5-phenyl-4,5-dihydro-1-benzofuran-2-ylidene)-5-thiophen-2-yl-3a,7a-dihydro-1-benzofuran?
The InChIKey is DMGYXKLTKMFIHG-CYAFVCAOSA-N. The full InChI is InChI=1S/C52H44O2S/c1-32-19-20-39(35-12-6-4-7-13-35)29-43(32)45-28-38(21-24-42(45)37-16-10-17-37)33(2)51-50(46-31-41(23-26-48(46)54-51)49-18-11-27-55-49)52-34(3)44-30-40(22-25-47(44)53-52)36-14-8-5-9-15-36/h4-9,11-15,18-29,31,37,40,46,48H,3,10,16-17,30H2,1-2H3/b51-33-,52-50+.
What are the key properties of (2Z,3E)-2-[1-[4-cyclobutyl-3-(2-methyl-5-phenylphenyl)phenyl]ethylidene]-3-(3-methylidene-5-phenyl-4,5-dihydro-1-benzofuran-2-ylidene)-5-thiophen-2-yl-3a,7a-dihydro-1-benzofuran?
(2Z,3E)-2-[1-[4-cyclobutyl-3-(2-methyl-5-phenylphenyl)phenyl]ethylidene]-3-(3-methylidene-5-phenyl-4,5-dihydro-1-benzofuran-2-ylidene)-5-thiophen-2-yl-3a,7a-dihydro-1-benzofuran has a molecular weight of 732.99 g/mol, XLogP of 12.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3E)-2-[1-[4-cyclobutyl-3-(2-methyl-5-phenylphenyl)phenyl]ethylidene]-3-(3-methylidene-5-phenyl-4,5-dihydro-1-benzofuran-2-ylidene)-5-thiophen-2-yl-3a,7a-dihydro-1-benzofuran is sourced from PubChem (CID 144670199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).