3-[5-[4-[2-[3,5-bis[5-(dithiolan-3-yl)pentoxy]phenyl]ethenyl]phenoxy]pentyl]dithiolane

C38H54O3S6 — CID 123941716

IUPAC3-[5-[4-[2-[3,5-bis[5-(dithiolan-3-yl)pentoxy]phenyl]ethenyl]phenoxy]pentyl]dithiolane
SMILESC(=Cc1cc(OCCCCCC2CCSS2)cc(OCCCCCC2CCSS2)c1)c1ccc(OCCCCCC2CCSS2)cc1
InChIInChI=1S/C38H54O3S6/c1(4-10-36-19-25-42-45-36)7-22-39-33-17-15-31(16-18-33)13-14-32-28-34(40-23-8-2-5-11-37-20-26-43-46-37)30-35(29-32)41-24-9-3-6-12-38-21-27-44-47-38/h13-18,28-30,36-38H,1-12,19-27H2
InChIKeyCJKHTHKDBLPBGS-UHFFFAOYSA-N
MW751.25 g/mol
LogP13.14
Rot. Bonds23

About 3-[5-[4-[2-[3,5-bis[5-(dithiolan-3-yl)pentoxy]phenyl]ethenyl]phenoxy]pentyl]dithiolane

3-[5-[4-[2-[3,5-bis[5-(dithiolan-3-yl)pentoxy]phenyl]ethenyl]phenoxy]pentyl]dithiolane (PubChem CID 123941716) has the molecular formula C38H54O3S6 and a molecular weight of 751.25 g/mol. Its IUPAC name is 3-[5-[4-[2-[3,5-bis[5-(dithiolan-3-yl)pentoxy]phenyl]ethenyl]phenoxy]pentyl]dithiolane.

Molecular Properties

Compound Name3-[5-[4-[2-[3,5-bis[5-(dithiolan-3-yl)pentoxy]phenyl]ethenyl]phenoxy]pentyl]dithiolane
PubChem CID123941716
Molecular FormulaC38H54O3S6
Molecular Weight751.25 g/mol
Exact Mass750.24
IUPAC Name3-[5-[4-[2-[3,5-bis[5-(dithiolan-3-yl)pentoxy]phenyl]ethenyl]phenoxy]pentyl]dithiolane
SMILESC(=Cc1cc(OCCCCCC2CCSS2)cc(OCCCCCC2CCSS2)c1)c1ccc(OCCCCCC2CCSS2)cc1
InChIInChI=1S/C38H54O3S6/c1(4-10-36-19-25-42-45-36)7-22-39-33-17-15-31(16-18-33)13-14-32-28-34(40-23-8-2-5-11-37-20-26-43-46-37)30-35(29-32)41-24-9-3-6-12-38-21-27-44-47-38/h13-18,28-30,36-38H,1-12,19-27H2
InChIKeyCJKHTHKDBLPBGS-UHFFFAOYSA-N
XLogP13.14
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.25
LogP ≤ 513.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[2-[3,5-bis[5-(dithiolan-3-yl)pentoxy]phenyl]ethenyl]phenoxy]pentyl]dithiolane?
The IUPAC name of 3-[5-[4-[2-[3,5-bis[5-(dithiolan-3-yl)pentoxy]phenyl]ethenyl]phenoxy]pentyl]dithiolane (CID 123941716) is 3-[5-[4-[2-[3,5-bis[5-(dithiolan-3-yl)pentoxy]phenyl]ethenyl]phenoxy]pentyl]dithiolane.
What is the SMILES notation for 3-[5-[4-[2-[3,5-bis[5-(dithiolan-3-yl)pentoxy]phenyl]ethenyl]phenoxy]pentyl]dithiolane?
The canonical SMILES for 3-[5-[4-[2-[3,5-bis[5-(dithiolan-3-yl)pentoxy]phenyl]ethenyl]phenoxy]pentyl]dithiolane is C(=Cc1cc(OCCCCCC2CCSS2)cc(OCCCCCC2CCSS2)c1)c1ccc(OCCCCCC2CCSS2)cc1.
What is the InChIKey of 3-[5-[4-[2-[3,5-bis[5-(dithiolan-3-yl)pentoxy]phenyl]ethenyl]phenoxy]pentyl]dithiolane?
The InChIKey is CJKHTHKDBLPBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54O3S6/c1(4-10-36-19-25-42-45-36)7-22-39-33-17-15-31(16-18-33)13-14-32-28-34(40-23-8-2-5-11-37-20-26-43-46-37)30-35(29-32)41-24-9-3-6-12-38-21-27-44-47-38/h13-18,28-30,36-38H,1-12,19-27H2.
What are the key properties of 3-[5-[4-[2-[3,5-bis[5-(dithiolan-3-yl)pentoxy]phenyl]ethenyl]phenoxy]pentyl]dithiolane?
3-[5-[4-[2-[3,5-bis[5-(dithiolan-3-yl)pentoxy]phenyl]ethenyl]phenoxy]pentyl]dithiolane has a molecular weight of 751.25 g/mol, XLogP of 13.14, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[2-[3,5-bis[5-(dithiolan-3-yl)pentoxy]phenyl]ethenyl]phenoxy]pentyl]dithiolane is sourced from PubChem (CID 123941716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).