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

C34H32S5 — CID 101379220

IUPAC2,5-bis[5-[2-(5-pentylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene
SMILESCCCCCc1ccc(C#Cc2ccc(-c3ccc(-c4ccc(C#Cc5ccc(CCCCC)s5)s4)s3)s2)s1
InChIInChI=1S/C34H32S5/c1-3-5-7-9-25-11-13-27(35-25)15-17-29-19-21-31(37-29)33-23-24-34(39-33)32-22-20-30(38-32)18-16-28-14-12-26(36-28)10-8-6-4-2/h11-14,19-24H,3-10H2,1-2H3
InChIKeyNKBLBYPMSCFCPM-UHFFFAOYSA-N
MW600.97 g/mol
LogP11.59
Rot. Bonds10

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

2,5-bis[5-[2-(5-pentylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene (PubChem CID 101379220) has the molecular formula C34H32S5 and a molecular weight of 600.97 g/mol. Its IUPAC name is 2,5-bis[5-[2-(5-pentylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene.

Molecular Properties

Compound Name2,5-bis[5-[2-(5-pentylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene
PubChem CID101379220
Molecular FormulaC34H32S5
Molecular Weight600.97 g/mol
Exact Mass600.11
IUPAC Name2,5-bis[5-[2-(5-pentylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene
SMILESCCCCCc1ccc(C#Cc2ccc(-c3ccc(-c4ccc(C#Cc5ccc(CCCCC)s5)s4)s3)s2)s1
InChIInChI=1S/C34H32S5/c1-3-5-7-9-25-11-13-27(35-25)15-17-29-19-21-31(37-29)33-23-24-34(39-33)32-22-20-30(38-32)18-16-28-14-12-26(36-28)10-8-6-4-2/h11-14,19-24H,3-10H2,1-2H3
InChIKeyNKBLBYPMSCFCPM-UHFFFAOYSA-N
XLogP11.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.97
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis[5-[2-(5-butylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene
CID 58825507
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
2,5-diheptylthiophene
CID 607114
1-(5-decylthiophen-2-yl)penta-1,4-diyn-3-ol
CID 167507425
2-butyl-5-ethynylthiophene
CID 19422276
5-(5-octylthiophen-2-yl)thiophen-2-amine
CID 145051414
2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014668
4,10-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 86020599

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[5-[2-(5-pentylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene?
The IUPAC name of 2,5-bis[5-[2-(5-pentylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene (CID 101379220) is 2,5-bis[5-[2-(5-pentylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene.
What is the SMILES notation for 2,5-bis[5-[2-(5-pentylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene?
The canonical SMILES for 2,5-bis[5-[2-(5-pentylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene is CCCCCc1ccc(C#Cc2ccc(-c3ccc(-c4ccc(C#Cc5ccc(CCCCC)s5)s4)s3)s2)s1.
What is the InChIKey of 2,5-bis[5-[2-(5-pentylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene?
The InChIKey is NKBLBYPMSCFCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32S5/c1-3-5-7-9-25-11-13-27(35-25)15-17-29-19-21-31(37-29)33-23-24-34(39-33)32-22-20-30(38-32)18-16-28-14-12-26(36-28)10-8-6-4-2/h11-14,19-24H,3-10H2,1-2H3.
What are the key properties of 2,5-bis[5-[2-(5-pentylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene?
2,5-bis[5-[2-(5-pentylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene has a molecular weight of 600.97 g/mol, XLogP of 11.59, 10 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-pentylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene is sourced from PubChem (CID 101379220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).