3,4-dibutyl-2-[4-(3,4-dibutylthiophen-2-yl)buta-1,3-diynyl]thiophene

C28H38S2 — CID 11750996

IUPAC3,4-dibutyl-2-[4-(3,4-dibutylthiophen-2-yl)buta-1,3-diynyl]thiophene
SMILESCCCCc1csc(C#CC#Cc2scc(CCCC)c2CCCC)c1CCCC
InChIInChI=1S/C28H38S2/c1-5-9-15-23-21-29-27(25(23)17-11-7-3)19-13-14-20-28-26(18-12-8-4)24(22-30-28)16-10-6-2/h21-22H,5-12,15-18H2,1-4H3
InChIKeyKDRBSFMAPJGFGY-UHFFFAOYSA-N
MW438.75 g/mol
LogP8.58
Rot. Bonds12

About 3,4-dibutyl-2-[4-(3,4-dibutylthiophen-2-yl)buta-1,3-diynyl]thiophene

3,4-dibutyl-2-[4-(3,4-dibutylthiophen-2-yl)buta-1,3-diynyl]thiophene (PubChem CID 11750996) has the molecular formula C28H38S2 and a molecular weight of 438.75 g/mol. Its IUPAC name is 3,4-dibutyl-2-[4-(3,4-dibutylthiophen-2-yl)buta-1,3-diynyl]thiophene.

Molecular Properties

Compound Name3,4-dibutyl-2-[4-(3,4-dibutylthiophen-2-yl)buta-1,3-diynyl]thiophene
PubChem CID11750996
Molecular FormulaC28H38S2
Molecular Weight438.75 g/mol
Exact Mass438.24
IUPAC Name3,4-dibutyl-2-[4-(3,4-dibutylthiophen-2-yl)buta-1,3-diynyl]thiophene
SMILESCCCCc1csc(C#CC#Cc2scc(CCCC)c2CCCC)c1CCCC
InChIInChI=1S/C28H38S2/c1-5-9-15-23-21-29-27(25(23)17-11-7-3)19-13-14-20-28-26(18-12-8-4)24(22-30-28)16-10-6-2/h21-22H,5-12,15-18H2,1-4H3
InChIKeyKDRBSFMAPJGFGY-UHFFFAOYSA-N
XLogP8.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.75
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibutyl-2-[4-(3,4-dibutylthiophen-2-yl)buta-1,3-diynyl]thiophene?
The IUPAC name of 3,4-dibutyl-2-[4-(3,4-dibutylthiophen-2-yl)buta-1,3-diynyl]thiophene (CID 11750996) is 3,4-dibutyl-2-[4-(3,4-dibutylthiophen-2-yl)buta-1,3-diynyl]thiophene.
What is the SMILES notation for 3,4-dibutyl-2-[4-(3,4-dibutylthiophen-2-yl)buta-1,3-diynyl]thiophene?
The canonical SMILES for 3,4-dibutyl-2-[4-(3,4-dibutylthiophen-2-yl)buta-1,3-diynyl]thiophene is CCCCc1csc(C#CC#Cc2scc(CCCC)c2CCCC)c1CCCC.
What is the InChIKey of 3,4-dibutyl-2-[4-(3,4-dibutylthiophen-2-yl)buta-1,3-diynyl]thiophene?
The InChIKey is KDRBSFMAPJGFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38S2/c1-5-9-15-23-21-29-27(25(23)17-11-7-3)19-13-14-20-28-26(18-12-8-4)24(22-30-28)16-10-6-2/h21-22H,5-12,15-18H2,1-4H3.
What are the key properties of 3,4-dibutyl-2-[4-(3,4-dibutylthiophen-2-yl)buta-1,3-diynyl]thiophene?
3,4-dibutyl-2-[4-(3,4-dibutylthiophen-2-yl)buta-1,3-diynyl]thiophene has a molecular weight of 438.75 g/mol, XLogP of 8.58, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibutyl-2-[4-(3,4-dibutylthiophen-2-yl)buta-1,3-diynyl]thiophene is sourced from PubChem (CID 11750996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).