2,5-bis[5-[2-(5-butylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene

C32H28S5 — CID 58825507

IUPAC2,5-bis[5-[2-(5-butylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene
SMILESCCCCc1ccc(C#Cc2ccc(-c3ccc(-c4ccc(C#Cc5ccc(CCCC)s5)s4)s3)s2)s1
InChIInChI=1S/C32H28S5/c1-3-5-7-23-9-11-25(33-23)13-15-27-17-19-29(35-27)31-21-22-32(37-31)30-20-18-28(36-30)16-14-26-12-10-24(34-26)8-6-4-2/h9-12,17-22H,3-8H2,1-2H3
InChIKeyYAKRWHWBPITOTL-UHFFFAOYSA-N
MW572.91 g/mol
LogP10.81
Rot. Bonds8

About 2,5-bis[5-[2-(5-butylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene

2,5-bis[5-[2-(5-butylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene (PubChem CID 58825507) has the molecular formula C32H28S5 and a molecular weight of 572.91 g/mol. Its IUPAC name is 2,5-bis[5-[2-(5-butylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene.

Molecular Properties

Compound Name2,5-bis[5-[2-(5-butylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene
PubChem CID58825507
Molecular FormulaC32H28S5
Molecular Weight572.91 g/mol
Exact Mass572.08
IUPAC Name2,5-bis[5-[2-(5-butylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene
SMILESCCCCc1ccc(C#Cc2ccc(-c3ccc(-c4ccc(C#Cc5ccc(CCCC)s5)s4)s3)s2)s1
InChIInChI=1S/C32H28S5/c1-3-5-7-23-9-11-25(33-23)13-15-27-17-19-29(35-27)31-21-22-32(37-31)30-20-18-28(36-30)16-14-26-12-10-24(34-26)8-6-4-2/h9-12,17-22H,3-8H2,1-2H3
InChIKeyYAKRWHWBPITOTL-UHFFFAOYSA-N
XLogP10.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.91
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis[5-[2-(5-pentylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene
CID 101379220
2-butyl-5-ethynylthiophene
CID 19422276
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene
CID 101109939
2-[2-[4-[2-[3-bromo-4-(2-bromo-3,4,5,6-tetrafluorophenyl)-2,5,6-trifluorophenyl]ethynyl]-2,3,5,6-tetrafluorophenyl]ethynyl]-5-(5-hexylthiophen-2-yl)thiophene
CID 45277317
2-dodecyl-5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophene
CID 5326130
2-dodecyl-5-[2-[6-[2-(5-dodecylthiophen-2-yl)ethynyl]anthracen-2-yl]ethynyl]thiophene
CID 58131913
tributyl-[5-[5-(5-butylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]stannane
CID 140799576
2-butyl-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene
CID 178054290
1-(5-decylthiophen-2-yl)penta-1,4-diyn-3-ol
CID 167507425
2-pent-1-ynyl-5-[4-(5-propylthiophen-2-yl)phenyl]thiophene
CID 59775355
2,5-diheptylthiophene
CID 607114

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[5-[2-(5-butylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene?
The IUPAC name of 2,5-bis[5-[2-(5-butylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene (CID 58825507) is 2,5-bis[5-[2-(5-butylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene.
What is the SMILES notation for 2,5-bis[5-[2-(5-butylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene?
The canonical SMILES for 2,5-bis[5-[2-(5-butylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene is CCCCc1ccc(C#Cc2ccc(-c3ccc(-c4ccc(C#Cc5ccc(CCCC)s5)s4)s3)s2)s1.
What is the InChIKey of 2,5-bis[5-[2-(5-butylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene?
The InChIKey is YAKRWHWBPITOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28S5/c1-3-5-7-23-9-11-25(33-23)13-15-27-17-19-29(35-27)31-21-22-32(37-31)30-20-18-28(36-30)16-14-26-12-10-24(34-26)8-6-4-2/h9-12,17-22H,3-8H2,1-2H3.
What are the key properties of 2,5-bis[5-[2-(5-butylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene?
2,5-bis[5-[2-(5-butylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene has a molecular weight of 572.91 g/mol, XLogP of 10.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[5-[2-(5-butylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene is sourced from PubChem (CID 58825507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).