5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-7-[(1E,3E,5E)-6-[5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]hexa-1,3,5-trienyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

C46H52O8S4 — CID 122223037

IUPAC5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-7-[(1E,3E,5E)-6-[5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]hexa-1,3,5-trienyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCCCCCCc1sc(/C=C/c2sc(/C=C/C=C/C=C/c3sc(/C=C/c4sc(CCCCCC)c5c4OCCO5)c4c3OCCO4)c3c2OCCO3)c2c1OCCO2
InChIInChI=1S/C46H52O8S4/c1-3-5-7-11-15-31-39-43(51-27-23-47-39)35(55-31)19-21-37-45-41(49-25-29-53-45)33(57-37)17-13-9-10-14-18-34-42-46(54-30-26-50-42)38(58-34)22-20-36-44-40(48-24-28-52-44)32(56-36)16-12-8-6-4-2/h9-10,13-14,17-22H,3-8,11-12,15-16,23-30H2,1-2H3/b10-9+,17-13+,18-14+,21-19+,22-20+
InChIKeyIUQWBHDMKGPQDB-HCJMXXILSA-N
MW861.18 g/mol
LogP12.89
Rot. Bonds18

About 5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-7-[(1E,3E,5E)-6-[5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]hexa-1,3,5-trienyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-7-[(1E,3E,5E)-6-[5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]hexa-1,3,5-trienyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 122223037) has the molecular formula C46H52O8S4 and a molecular weight of 861.18 g/mol. Its IUPAC name is 5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-7-[(1E,3E,5E)-6-[5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]hexa-1,3,5-trienyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-7-[(1E,3E,5E)-6-[5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]hexa-1,3,5-trienyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID122223037
Molecular FormulaC46H52O8S4
Molecular Weight861.18 g/mol
Exact Mass860.25
IUPAC Name5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-7-[(1E,3E,5E)-6-[5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]hexa-1,3,5-trienyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCCCCCCc1sc(/C=C/c2sc(/C=C/C=C/C=C/c3sc(/C=C/c4sc(CCCCCC)c5c4OCCO5)c4c3OCCO4)c3c2OCCO3)c2c1OCCO2
InChIInChI=1S/C46H52O8S4/c1-3-5-7-11-15-31-39-43(51-27-23-47-39)35(55-31)19-21-37-45-41(49-25-29-53-45)33(57-37)17-13-9-10-14-18-34-42-46(54-30-26-50-42)38(58-34)22-20-36-44-40(48-24-28-52-44)32(56-36)16-12-8-6-4-2/h9-10,13-14,17-22H,3-8,11-12,15-16,23-30H2,1-2H3/b10-9+,17-13+,18-14+,21-19+,22-20+
InChIKeyIUQWBHDMKGPQDB-HCJMXXILSA-N
XLogP12.89
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.18
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-7-[(1E,3E,5E)-6-[5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]hexa-1,3,5-trienyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine with MolForge

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Related Compounds

5-hexyl-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 70808035
7-hexyl-5-methoxy-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 90306600
2-nonadecyl-4,5-dihydro-1,3-oxazole
CID 22999535
2-tetradecyl-4,5-dihydro-1,3-oxazole;2-tridecyl-4,5-dihydro-1,3-oxazole
CID 22999547
7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-5-[7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 101222005
2,5-bis[(1E,3E)-4-(5-hexylthiophen-2-yl)buta-1,3-dienyl]thiophene
CID 11049619
5-[2,5-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4-hexylthiophen-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 101124360
2-tetradecyl-5,6-dihydro-4H-1,3-oxazine
CID 169221826
2-docosyl-5,6-dihydro-4H-1,3-oxazine
CID 169221785
2-decyl-5,6-dihydro-4H-1,3-oxazine
CID 169221818
1,3-dioxolan-2-one;heptane
CID 174901470
4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-N,N-bis[4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]phenyl]aniline
CID 102383573

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-7-[(1E,3E,5E)-6-[5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]hexa-1,3,5-trienyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-7-[(1E,3E,5E)-6-[5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]hexa-1,3,5-trienyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 122223037) is 5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-7-[(1E,3E,5E)-6-[5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]hexa-1,3,5-trienyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-7-[(1E,3E,5E)-6-[5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]hexa-1,3,5-trienyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-7-[(1E,3E,5E)-6-[5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]hexa-1,3,5-trienyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is CCCCCCc1sc(/C=C/c2sc(/C=C/C=C/C=C/c3sc(/C=C/c4sc(CCCCCC)c5c4OCCO5)c4c3OCCO4)c3c2OCCO3)c2c1OCCO2.
What is the InChIKey of 5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-7-[(1E,3E,5E)-6-[5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]hexa-1,3,5-trienyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is IUQWBHDMKGPQDB-HCJMXXILSA-N. The full InChI is InChI=1S/C46H52O8S4/c1-3-5-7-11-15-31-39-43(51-27-23-47-39)35(55-31)19-21-37-45-41(49-25-29-53-45)33(57-37)17-13-9-10-14-18-34-42-46(54-30-26-50-42)38(58-34)22-20-36-44-40(48-24-28-52-44)32(56-36)16-12-8-6-4-2/h9-10,13-14,17-22H,3-8,11-12,15-16,23-30H2,1-2H3/b10-9+,17-13+,18-14+,21-19+,22-20+.
What are the key properties of 5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-7-[(1E,3E,5E)-6-[5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]hexa-1,3,5-trienyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-7-[(1E,3E,5E)-6-[5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]hexa-1,3,5-trienyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 861.18 g/mol, XLogP of 12.89, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-7-[(1E,3E,5E)-6-[5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]hexa-1,3,5-trienyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 122223037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).