3-methyl-2,5-bis[2-(4-methylphenyl)ethynyl]thiophene

C23H18S — CID 59197258

IUPAC3-methyl-2,5-bis[2-(4-methylphenyl)ethynyl]thiophene
SMILESCc1ccc(C#Cc2cc(C)c(C#Cc3ccc(C)cc3)s2)cc1
InChIInChI=1S/C23H18S/c1-17-4-8-20(9-5-17)12-14-22-16-19(3)23(24-22)15-13-21-10-6-18(2)7-11-21/h4-11,16H,1-3H3
InChIKeyBBVMUIOTRXVLOY-UHFFFAOYSA-N
MW326.46 g/mol
LogP5.47
Rot. Bonds

About 3-methyl-2,5-bis[2-(4-methylphenyl)ethynyl]thiophene

3-methyl-2,5-bis[2-(4-methylphenyl)ethynyl]thiophene (PubChem CID 59197258) has the molecular formula C23H18S and a molecular weight of 326.46 g/mol. Its IUPAC name is 3-methyl-2,5-bis[2-(4-methylphenyl)ethynyl]thiophene.

Molecular Properties

Compound Name3-methyl-2,5-bis[2-(4-methylphenyl)ethynyl]thiophene
PubChem CID59197258
Molecular FormulaC23H18S
Molecular Weight326.46 g/mol
Exact Mass326.11
IUPAC Name3-methyl-2,5-bis[2-(4-methylphenyl)ethynyl]thiophene
SMILESCc1ccc(C#Cc2cc(C)c(C#Cc3ccc(C)cc3)s2)cc1
InChIInChI=1S/C23H18S/c1-17-4-8-20(9-5-17)12-14-22-16-19(3)23(24-22)15-13-21-10-6-18(2)7-11-21/h4-11,16H,1-3H3
InChIKeyBBVMUIOTRXVLOY-UHFFFAOYSA-N
XLogP5.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.46
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-methyl-2,5-bis[2-(4-methylphenyl)ethynyl]thiophene?
The IUPAC name of 3-methyl-2,5-bis[2-(4-methylphenyl)ethynyl]thiophene (CID 59197258) is 3-methyl-2,5-bis[2-(4-methylphenyl)ethynyl]thiophene.
What is the SMILES notation for 3-methyl-2,5-bis[2-(4-methylphenyl)ethynyl]thiophene?
The canonical SMILES for 3-methyl-2,5-bis[2-(4-methylphenyl)ethynyl]thiophene is Cc1ccc(C#Cc2cc(C)c(C#Cc3ccc(C)cc3)s2)cc1.
What is the InChIKey of 3-methyl-2,5-bis[2-(4-methylphenyl)ethynyl]thiophene?
The InChIKey is BBVMUIOTRXVLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18S/c1-17-4-8-20(9-5-17)12-14-22-16-19(3)23(24-22)15-13-21-10-6-18(2)7-11-21/h4-11,16H,1-3H3.
What are the key properties of 3-methyl-2,5-bis[2-(4-methylphenyl)ethynyl]thiophene?
3-methyl-2,5-bis[2-(4-methylphenyl)ethynyl]thiophene has a molecular weight of 326.46 g/mol, XLogP of 5.47, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,5-bis[2-(4-methylphenyl)ethynyl]thiophene is sourced from PubChem (CID 59197258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).