1,2,3,4,5-pentadeuterio-6-[dideuterio-[3-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-5-[(E)-2-[4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]phenyl]ethenyl]phenoxy]methyl]benzene

C35H30O3 — CID 171381377

IUPAC1,2,3,4,5-pentadeuterio-6-[dideuterio-[3-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-5-[(E)-2-[4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]phenyl]ethenyl]phenoxy]methyl]benzene
SMILES[2H]c1c([2H])c([2H])c(C([2H])([2H])Oc2ccc(/C=C/c3cc(OC([2H])([2H])c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc(OC([2H])([2H])c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3)cc2)c([2H])c1[2H]
InChIInChI=1S/C35H30O3/c1-4-10-29(11-5-1)25-36-33-20-18-28(19-21-33)16-17-32-22-34(37-26-30-12-6-2-7-13-30)24-35(23-32)38-27-31-14-8-3-9-15-31/h1-24H,25-27H2/b17-16+/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,25D2,26D2,27D2
InChIKeyDNTQLVRXOUFTAQ-ZHXYTBSISA-N
MW519.75 g/mol
LogP8.59
Rot. Bonds11

About 1,2,3,4,5-pentadeuterio-6-[dideuterio-[3-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-5-[(E)-2-[4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]phenyl]ethenyl]phenoxy]methyl]benzene

1,2,3,4,5-pentadeuterio-6-[dideuterio-[3-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-5-[(E)-2-[4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]phenyl]ethenyl]phenoxy]methyl]benzene (PubChem CID 171381377) has the molecular formula C35H30O3 and a molecular weight of 519.75 g/mol. Its IUPAC name is 1,2,3,4,5-pentadeuterio-6-[dideuterio-[3-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-5-[(E)-2-[4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]phenyl]ethenyl]phenoxy]methyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentadeuterio-6-[dideuterio-[3-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-5-[(E)-2-[4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]phenyl]ethenyl]phenoxy]methyl]benzene
PubChem CID171381377
Molecular FormulaC35H30O3
Molecular Weight519.75 g/mol
Exact Mass519.35
IUPAC Name1,2,3,4,5-pentadeuterio-6-[dideuterio-[3-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-5-[(E)-2-[4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]phenyl]ethenyl]phenoxy]methyl]benzene
SMILES[2H]c1c([2H])c([2H])c(C([2H])([2H])Oc2ccc(/C=C/c3cc(OC([2H])([2H])c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc(OC([2H])([2H])c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3)cc2)c([2H])c1[2H]
InChIInChI=1S/C35H30O3/c1-4-10-29(11-5-1)25-36-33-20-18-28(19-21-33)16-17-32-22-34(37-26-30-12-6-2-7-13-30)24-35(23-32)38-27-31-14-8-3-9-15-31/h1-24H,25-27H2/b17-16+/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,25D2,26D2,27D2
InChIKeyDNTQLVRXOUFTAQ-ZHXYTBSISA-N
XLogP8.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.75
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,2,3,4,5-pentadeuterio-6-[dideuterio-[3-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-5-[(E)-2-[4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]phenyl]ethenyl]phenoxy]methyl]benzene with MolForge

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Related Compounds

1,3-bis(phenylmethoxy)-5-[2-(4-phenylmethoxyphenyl)ethenyl]benzene
CID 53395274
1,3-bis(methoxymethoxy)-5-[(E)-2-[4-(methoxymethoxy)phenyl]ethenyl]benzene
CID 71496849
4-[(E)-2-[3,5-bis(prop-2-enoxy)phenyl]ethenyl]phenol
CID 174686350
4-[2-[3,5-bis(methoxymethoxy)phenyl]ethenyl]phenol
CID 142671127
1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene
CID 57369399
2-[[3-[(E)-2-[4-(2-methoxyethoxy)phenyl]ethenyl]-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 131967080
4-[(E)-2-[3,5-bis(methoxymethoxy)phenyl]ethenyl]benzonitrile
CID 57430908
1,4-bis[2-(4-prop-2-enoxyphenyl)ethenyl]benzene
CID 89211050
5-[(E)-2-(4-ethoxyphenyl)ethenyl]benzene-1,3-diol
CID 57478509
3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-propoxyphenol
CID 57478513
triethyl-[3-triethylsilyloxy-5-[(E)-2-(4-triethylsilyloxyphenyl)ethenyl]phenoxy]silane
CID 153432750
[4-[(E)-2-[3,5-bis(methoxymethoxy)phenyl]ethenyl]phenyl] acetate
CID 6918862

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentadeuterio-6-[dideuterio-[3-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-5-[(E)-2-[4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]phenyl]ethenyl]phenoxy]methyl]benzene?
The IUPAC name of 1,2,3,4,5-pentadeuterio-6-[dideuterio-[3-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-5-[(E)-2-[4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]phenyl]ethenyl]phenoxy]methyl]benzene (CID 171381377) is 1,2,3,4,5-pentadeuterio-6-[dideuterio-[3-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-5-[(E)-2-[4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]phenyl]ethenyl]phenoxy]methyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentadeuterio-6-[dideuterio-[3-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-5-[(E)-2-[4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]phenyl]ethenyl]phenoxy]methyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentadeuterio-6-[dideuterio-[3-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-5-[(E)-2-[4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]phenyl]ethenyl]phenoxy]methyl]benzene is [2H]c1c([2H])c([2H])c(C([2H])([2H])Oc2ccc(/C=C/c3cc(OC([2H])([2H])c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc(OC([2H])([2H])c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3)cc2)c([2H])c1[2H].
What is the InChIKey of 1,2,3,4,5-pentadeuterio-6-[dideuterio-[3-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-5-[(E)-2-[4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]phenyl]ethenyl]phenoxy]methyl]benzene?
The InChIKey is DNTQLVRXOUFTAQ-ZHXYTBSISA-N. The full InChI is InChI=1S/C35H30O3/c1-4-10-29(11-5-1)25-36-33-20-18-28(19-21-33)16-17-32-22-34(37-26-30-12-6-2-7-13-30)24-35(23-32)38-27-31-14-8-3-9-15-31/h1-24H,25-27H2/b17-16+/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,25D2,26D2,27D2.
What are the key properties of 1,2,3,4,5-pentadeuterio-6-[dideuterio-[3-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-5-[(E)-2-[4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]phenyl]ethenyl]phenoxy]methyl]benzene?
1,2,3,4,5-pentadeuterio-6-[dideuterio-[3-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-5-[(E)-2-[4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]phenyl]ethenyl]phenoxy]methyl]benzene has a molecular weight of 519.75 g/mol, XLogP of 8.59, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentadeuterio-6-[dideuterio-[3-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-5-[(E)-2-[4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]phenyl]ethenyl]phenoxy]methyl]benzene is sourced from PubChem (CID 171381377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).