3,4-dibutyl-2-butylsulfanyl-5-[(1E,3E,5E,7E,9E,11E)-12-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)dodeca-1,3,5,7,9,11-hexaenyl]thiophene

C44H66S4 — CID 10010113

IUPAC3,4-dibutyl-2-butylsulfanyl-5-[(1E,3E,5E,7E,9E,11E)-12-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)dodeca-1,3,5,7,9,11-hexaenyl]thiophene
SMILESCCCCSc1sc(/C=C/C=C/C=C/C=C/C=C/C=C/c2sc(SCCCC)c(CCCC)c2CCCC)c(CCCC)c1CCCC
InChIInChI=1S/C44H66S4/c1-7-13-29-37-39(31-15-9-3)43(45-35-17-11-5)47-41(37)33-27-25-23-21-19-20-22-24-26-28-34-42-38(30-14-8-2)40(32-16-10-4)44(48-42)46-36-18-12-6/h19-28,33-34H,7-18,29-32,35-36H2,1-6H3/b21-19+,22-20+,25-23+,26-24+,33-27+,34-28+
InChIKeyPGVQOLISXSZRMY-DWOGCROXSA-N
MW723.28 g/mol
LogP15.92
Rot. Bonds27

About 3,4-dibutyl-2-butylsulfanyl-5-[(1E,3E,5E,7E,9E,11E)-12-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)dodeca-1,3,5,7,9,11-hexaenyl]thiophene

3,4-dibutyl-2-butylsulfanyl-5-[(1E,3E,5E,7E,9E,11E)-12-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)dodeca-1,3,5,7,9,11-hexaenyl]thiophene (PubChem CID 10010113) has the molecular formula C44H66S4 and a molecular weight of 723.28 g/mol. Its IUPAC name is 3,4-dibutyl-2-butylsulfanyl-5-[(1E,3E,5E,7E,9E,11E)-12-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)dodeca-1,3,5,7,9,11-hexaenyl]thiophene.

Molecular Properties

Compound Name3,4-dibutyl-2-butylsulfanyl-5-[(1E,3E,5E,7E,9E,11E)-12-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)dodeca-1,3,5,7,9,11-hexaenyl]thiophene
PubChem CID10010113
Molecular FormulaC44H66S4
Molecular Weight723.28 g/mol
Exact Mass722.40
IUPAC Name3,4-dibutyl-2-butylsulfanyl-5-[(1E,3E,5E,7E,9E,11E)-12-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)dodeca-1,3,5,7,9,11-hexaenyl]thiophene
SMILESCCCCSc1sc(/C=C/C=C/C=C/C=C/C=C/C=C/c2sc(SCCCC)c(CCCC)c2CCCC)c(CCCC)c1CCCC
InChIInChI=1S/C44H66S4/c1-7-13-29-37-39(31-15-9-3)43(45-35-17-11-5)47-41(37)33-27-25-23-21-19-20-22-24-26-28-34-42-38(30-14-8-2)40(32-16-10-4)44(48-42)46-36-18-12-6/h19-28,33-34H,7-18,29-32,35-36H2,1-6H3/b21-19+,22-20+,25-23+,26-24+,33-27+,34-28+
InChIKeyPGVQOLISXSZRMY-DWOGCROXSA-N
XLogP15.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.28
LogP ≤ 515.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,4-dibutyl-2-butylsulfanyl-5-[(1E,3E,5E,7E,9E,11E)-12-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)dodeca-1,3,5,7,9,11-hexaenyl]thiophene with MolForge

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Related Compounds

(2E,4E,6E)-7-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)hepta-2,4,6-trienal
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(E)-3-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)prop-2-enal
CID 11724727
2-decylsulfanyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-decylsulfanylthiophen-2-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]thiophene
CID 10440027
3-(2-butylsulfanyl-5-methylthiophen-3-yl)-5-methylthiophene-2-carbaldehyde
CID 101494750
1,2,3,4,5,6-hexabutylbenzene
CID 12586860
3-bromo-4-decyl-2,5-bis[(E)-prop-1-enyl]thiophene
CID 177415002
1-(butyldisulfanyl)butane;copper
CID 159977501
5-butyl-3-methylthiophene-2-carbaldehyde
CID 118228968
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
4-methyl-5-nonylsulfanyl-1,3-thiazol-2-amine
CID 43129559
5-hexylsulfanyl-4-methyl-1,3-thiazol-2-amine
CID 29006653
3,4-dibutyl-2-[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thiophene
CID 100947232

Frequently Asked Questions

What is the IUPAC name of 3,4-dibutyl-2-butylsulfanyl-5-[(1E,3E,5E,7E,9E,11E)-12-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)dodeca-1,3,5,7,9,11-hexaenyl]thiophene?
The IUPAC name of 3,4-dibutyl-2-butylsulfanyl-5-[(1E,3E,5E,7E,9E,11E)-12-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)dodeca-1,3,5,7,9,11-hexaenyl]thiophene (CID 10010113) is 3,4-dibutyl-2-butylsulfanyl-5-[(1E,3E,5E,7E,9E,11E)-12-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)dodeca-1,3,5,7,9,11-hexaenyl]thiophene.
What is the SMILES notation for 3,4-dibutyl-2-butylsulfanyl-5-[(1E,3E,5E,7E,9E,11E)-12-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)dodeca-1,3,5,7,9,11-hexaenyl]thiophene?
The canonical SMILES for 3,4-dibutyl-2-butylsulfanyl-5-[(1E,3E,5E,7E,9E,11E)-12-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)dodeca-1,3,5,7,9,11-hexaenyl]thiophene is CCCCSc1sc(/C=C/C=C/C=C/C=C/C=C/C=C/c2sc(SCCCC)c(CCCC)c2CCCC)c(CCCC)c1CCCC.
What is the InChIKey of 3,4-dibutyl-2-butylsulfanyl-5-[(1E,3E,5E,7E,9E,11E)-12-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)dodeca-1,3,5,7,9,11-hexaenyl]thiophene?
The InChIKey is PGVQOLISXSZRMY-DWOGCROXSA-N. The full InChI is InChI=1S/C44H66S4/c1-7-13-29-37-39(31-15-9-3)43(45-35-17-11-5)47-41(37)33-27-25-23-21-19-20-22-24-26-28-34-42-38(30-14-8-2)40(32-16-10-4)44(48-42)46-36-18-12-6/h19-28,33-34H,7-18,29-32,35-36H2,1-6H3/b21-19+,22-20+,25-23+,26-24+,33-27+,34-28+.
What are the key properties of 3,4-dibutyl-2-butylsulfanyl-5-[(1E,3E,5E,7E,9E,11E)-12-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)dodeca-1,3,5,7,9,11-hexaenyl]thiophene?
3,4-dibutyl-2-butylsulfanyl-5-[(1E,3E,5E,7E,9E,11E)-12-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)dodeca-1,3,5,7,9,11-hexaenyl]thiophene has a molecular weight of 723.28 g/mol, XLogP of 15.92, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibutyl-2-butylsulfanyl-5-[(1E,3E,5E,7E,9E,11E)-12-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)dodeca-1,3,5,7,9,11-hexaenyl]thiophene is sourced from PubChem (CID 10010113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).