2-[2,5-bis(dodeca-1,3,5,7,9,11-hexaynoxy)-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene

C40H14O2S2 — CID 23576554

IUPAC2-[2,5-bis(dodeca-1,3,5,7,9,11-hexaynoxy)-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene
SMILESC#CC#CC#CC#CC#CC#COc1cc(-c2ccc(C)s2)c(OC#CC#CC#CC#CC#CC#C)cc1-c1ccc(C)s1
InChIInChI=1S/C40H14O2S2/c1-5-7-9-11-13-15-17-19-21-23-29-41-37-31-36(40-28-26-34(4)44-40)38(32-35(37)39-27-25-33(3)43-39)42-30-24-22-20-18-16-14-12-10-8-6-2/h1-2,25-28,31-32H,3-4H3
InChIKeyJMKMDQDATPGFSK-UHFFFAOYSA-N
MW590.68 g/mol
LogP5.73
Rot. Bonds4

About 2-[2,5-bis(dodeca-1,3,5,7,9,11-hexaynoxy)-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene

2-[2,5-bis(dodeca-1,3,5,7,9,11-hexaynoxy)-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene (PubChem CID 23576554) has the molecular formula C40H14O2S2 and a molecular weight of 590.68 g/mol. Its IUPAC name is 2-[2,5-bis(dodeca-1,3,5,7,9,11-hexaynoxy)-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene.

Molecular Properties

Compound Name2-[2,5-bis(dodeca-1,3,5,7,9,11-hexaynoxy)-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene
PubChem CID23576554
Molecular FormulaC40H14O2S2
Molecular Weight590.68 g/mol
Exact Mass590.04
IUPAC Name2-[2,5-bis(dodeca-1,3,5,7,9,11-hexaynoxy)-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene
SMILESC#CC#CC#CC#CC#CC#COc1cc(-c2ccc(C)s2)c(OC#CC#CC#CC#CC#CC#C)cc1-c1ccc(C)s1
InChIInChI=1S/C40H14O2S2/c1-5-7-9-11-13-15-17-19-21-23-29-41-37-31-36(40-28-26-34(4)44-40)38(32-35(37)39-27-25-33(3)43-39)42-30-24-22-20-18-16-14-12-10-8-6-2/h1-2,25-28,31-32H,3-4H3
InChIKeyJMKMDQDATPGFSK-UHFFFAOYSA-N
XLogP5.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[2,5-bis(dodeca-1,3,5,7,9,11-hexaynoxy)-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene?
The IUPAC name of 2-[2,5-bis(dodeca-1,3,5,7,9,11-hexaynoxy)-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene (CID 23576554) is 2-[2,5-bis(dodeca-1,3,5,7,9,11-hexaynoxy)-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene.
What is the SMILES notation for 2-[2,5-bis(dodeca-1,3,5,7,9,11-hexaynoxy)-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene?
The canonical SMILES for 2-[2,5-bis(dodeca-1,3,5,7,9,11-hexaynoxy)-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene is C#CC#CC#CC#CC#CC#COc1cc(-c2ccc(C)s2)c(OC#CC#CC#CC#CC#CC#C)cc1-c1ccc(C)s1.
What is the InChIKey of 2-[2,5-bis(dodeca-1,3,5,7,9,11-hexaynoxy)-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene?
The InChIKey is JMKMDQDATPGFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H14O2S2/c1-5-7-9-11-13-15-17-19-21-23-29-41-37-31-36(40-28-26-34(4)44-40)38(32-35(37)39-27-25-33(3)43-39)42-30-24-22-20-18-16-14-12-10-8-6-2/h1-2,25-28,31-32H,3-4H3.
What are the key properties of 2-[2,5-bis(dodeca-1,3,5,7,9,11-hexaynoxy)-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene?
2-[2,5-bis(dodeca-1,3,5,7,9,11-hexaynoxy)-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene has a molecular weight of 590.68 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-bis(dodeca-1,3,5,7,9,11-hexaynoxy)-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene is sourced from PubChem (CID 23576554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).