4-[butylsulfanyl-[(1-butylsulfanyl-2-prop-2-enylpenta-1,4-dienyl)diselanyl]methylidene]hepta-1,6-diene

C24H38S2Se2 — CID 101023744

IUPAC4-[butylsulfanyl-[(1-butylsulfanyl-2-prop-2-enylpenta-1,4-dienyl)diselanyl]methylidene]hepta-1,6-diene
SMILESC=CCC(CC=C)=C(SCCCC)[Se][Se]C(SCCCC)=C(CC=C)CC=C
InChIInChI=1S/C24H38S2Se2/c1-7-13-19-25-23(21(15-9-3)16-10-4)27-28-24(26-20-14-8-2)22(17-11-5)18-12-6/h9-12H,3-8,13-20H2,1-2H3
InChIKeyYSDVMHWEXPQHPF-UHFFFAOYSA-N
MW548.62 g/mol
LogP8.10
Rot. Bonds19

About 4-[butylsulfanyl-[(1-butylsulfanyl-2-prop-2-enylpenta-1,4-dienyl)diselanyl]methylidene]hepta-1,6-diene

4-[butylsulfanyl-[(1-butylsulfanyl-2-prop-2-enylpenta-1,4-dienyl)diselanyl]methylidene]hepta-1,6-diene (PubChem CID 101023744) has the molecular formula C24H38S2Se2 and a molecular weight of 548.62 g/mol. Its IUPAC name is 4-[butylsulfanyl-[(1-butylsulfanyl-2-prop-2-enylpenta-1,4-dienyl)diselanyl]methylidene]hepta-1,6-diene.

Molecular Properties

Compound Name4-[butylsulfanyl-[(1-butylsulfanyl-2-prop-2-enylpenta-1,4-dienyl)diselanyl]methylidene]hepta-1,6-diene
PubChem CID101023744
Molecular FormulaC24H38S2Se2
Molecular Weight548.62 g/mol
Exact Mass550.07
IUPAC Name4-[butylsulfanyl-[(1-butylsulfanyl-2-prop-2-enylpenta-1,4-dienyl)diselanyl]methylidene]hepta-1,6-diene
SMILESC=CCC(CC=C)=C(SCCCC)[Se][Se]C(SCCCC)=C(CC=C)CC=C
InChIInChI=1S/C24H38S2Se2/c1-7-13-19-25-23(21(15-9-3)16-10-4)27-28-24(26-20-14-8-2)22(17-11-5)18-12-6/h9-12H,3-8,13-20H2,1-2H3
InChIKeyYSDVMHWEXPQHPF-UHFFFAOYSA-N
XLogP8.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.62
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[Butylsulfanyl(methylselanyl)methylidene]hepta-1,6-diene
CID 15427338
(1E)-1-butylsulfanyl-1-[[(1E)-1-butylsulfanylpenta-1,4-dienyl]diselanyl]penta-1,4-diene
CID 100934747
4-[Butylsulfanyl(ethylselanyl)methylidene]hepta-1,6-diene
CID 101995496
4-[Butylsulfanyl(propan-2-ylselanyl)methylidene]hepta-1,6-diene
CID 134923250
(1E)-1-butylsulfanyl-2-methyl-1-methylselanylpenta-1,4-diene
CID 134987239
(1Z)-1-butylsulfanyl-1-[[(1Z)-1-butylsulfanylpenta-1,4-dienyl]diselanyl]penta-1,4-diene
CID 135082591
(1E)-1-butylsulfanyl-1-[[(1E)-1-butylsulfanyl-3-methylpenta-1,4-dienyl]diselanyl]-3-methylpenta-1,4-diene
CID 10907179
1-Butylsulfanyl-2-prop-2-enylpenta-1,4-diene-1-selenolate
CID 15427330

Frequently Asked Questions

What is the IUPAC name of 4-[butylsulfanyl-[(1-butylsulfanyl-2-prop-2-enylpenta-1,4-dienyl)diselanyl]methylidene]hepta-1,6-diene?
The IUPAC name of 4-[butylsulfanyl-[(1-butylsulfanyl-2-prop-2-enylpenta-1,4-dienyl)diselanyl]methylidene]hepta-1,6-diene (CID 101023744) is 4-[butylsulfanyl-[(1-butylsulfanyl-2-prop-2-enylpenta-1,4-dienyl)diselanyl]methylidene]hepta-1,6-diene.
What is the SMILES notation for 4-[butylsulfanyl-[(1-butylsulfanyl-2-prop-2-enylpenta-1,4-dienyl)diselanyl]methylidene]hepta-1,6-diene?
The canonical SMILES for 4-[butylsulfanyl-[(1-butylsulfanyl-2-prop-2-enylpenta-1,4-dienyl)diselanyl]methylidene]hepta-1,6-diene is C=CCC(CC=C)=C(SCCCC)[Se][Se]C(SCCCC)=C(CC=C)CC=C.
What is the InChIKey of 4-[butylsulfanyl-[(1-butylsulfanyl-2-prop-2-enylpenta-1,4-dienyl)diselanyl]methylidene]hepta-1,6-diene?
The InChIKey is YSDVMHWEXPQHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38S2Se2/c1-7-13-19-25-23(21(15-9-3)16-10-4)27-28-24(26-20-14-8-2)22(17-11-5)18-12-6/h9-12H,3-8,13-20H2,1-2H3.
What are the key properties of 4-[butylsulfanyl-[(1-butylsulfanyl-2-prop-2-enylpenta-1,4-dienyl)diselanyl]methylidene]hepta-1,6-diene?
4-[butylsulfanyl-[(1-butylsulfanyl-2-prop-2-enylpenta-1,4-dienyl)diselanyl]methylidene]hepta-1,6-diene has a molecular weight of 548.62 g/mol, XLogP of 8.10, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butylsulfanyl-[(1-butylsulfanyl-2-prop-2-enylpenta-1,4-dienyl)diselanyl]methylidene]hepta-1,6-diene is sourced from PubChem (CID 101023744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).