2-[2,3-diethynyl-4-(5-tetradecylthiophen-2-yl)phenyl]-5-tetradecylthiophene

C46H66S2 — CID 90074433

IUPAC2-[2,3-diethynyl-4-(5-tetradecylthiophen-2-yl)phenyl]-5-tetradecylthiophene
SMILESC#Cc1c(-c2ccc(CCCCCCCCCCCCCC)s2)ccc(-c2ccc(CCCCCCCCCCCCCC)s2)c1C#C
InChIInChI=1S/C46H66S2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-39-33-37-45(47-39)43-35-36-44(42(8-4)41(43)7-3)46-38-34-40(48-46)32-30-28-26-24-22-20-18-16-14-12-10-6-2/h3-4,33-38H,5-6,9-32H2,1-2H3
InChIKeyARPSAWZIBUACGM-UHFFFAOYSA-N
MW683.17 g/mol
LogP15.59
Rot. Bonds28

About 2-[2,3-diethynyl-4-(5-tetradecylthiophen-2-yl)phenyl]-5-tetradecylthiophene

2-[2,3-diethynyl-4-(5-tetradecylthiophen-2-yl)phenyl]-5-tetradecylthiophene (PubChem CID 90074433) has the molecular formula C46H66S2 and a molecular weight of 683.17 g/mol. Its IUPAC name is 2-[2,3-diethynyl-4-(5-tetradecylthiophen-2-yl)phenyl]-5-tetradecylthiophene.

Molecular Properties

Compound Name2-[2,3-diethynyl-4-(5-tetradecylthiophen-2-yl)phenyl]-5-tetradecylthiophene
PubChem CID90074433
Molecular FormulaC46H66S2
Molecular Weight683.17 g/mol
Exact Mass682.46
IUPAC Name2-[2,3-diethynyl-4-(5-tetradecylthiophen-2-yl)phenyl]-5-tetradecylthiophene
SMILESC#Cc1c(-c2ccc(CCCCCCCCCCCCCC)s2)ccc(-c2ccc(CCCCCCCCCCCCCC)s2)c1C#C
InChIInChI=1S/C46H66S2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-39-33-37-45(47-39)43-35-36-44(42(8-4)41(43)7-3)46-38-34-40(48-46)32-30-28-26-24-22-20-18-16-14-12-10-6-2/h3-4,33-38H,5-6,9-32H2,1-2H3
InChIKeyARPSAWZIBUACGM-UHFFFAOYSA-N
XLogP15.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.17
LogP ≤ 515.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-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
2,5-diheptylthiophene
CID 607114
2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014668
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
4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-7-[5-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 102170175
2,5-bis(5-hexylthiophen-2-yl)terephthalic acid
CID 67094583
5-ethynyl-2-[5-[3-[5-(5-ethynyl-3-octylthiophen-2-yl)thiophen-2-yl]propyl]thiophen-2-yl]-3-octylthiophene
CID 86058411
2-bromo-3-(5-dodecylthiophen-2-yl)thiophene
CID 69300952
2-dodecyl-5-ethylthiophene
CID 528251
5-(5-octylthiophen-2-yl)thiophen-2-amine
CID 145051414
2-hexyl-5-[2,3,5,6-tetrafluoro-4-(5-hexylthiophen-2-yl)phenyl]thiophene
CID 102511967
2-icosyl-5-[5-(2-octyldodecyl)thiophen-2-yl]thiophene
CID 24746555

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-diethynyl-4-(5-tetradecylthiophen-2-yl)phenyl]-5-tetradecylthiophene?
The IUPAC name of 2-[2,3-diethynyl-4-(5-tetradecylthiophen-2-yl)phenyl]-5-tetradecylthiophene (CID 90074433) is 2-[2,3-diethynyl-4-(5-tetradecylthiophen-2-yl)phenyl]-5-tetradecylthiophene.
What is the SMILES notation for 2-[2,3-diethynyl-4-(5-tetradecylthiophen-2-yl)phenyl]-5-tetradecylthiophene?
The canonical SMILES for 2-[2,3-diethynyl-4-(5-tetradecylthiophen-2-yl)phenyl]-5-tetradecylthiophene is C#Cc1c(-c2ccc(CCCCCCCCCCCCCC)s2)ccc(-c2ccc(CCCCCCCCCCCCCC)s2)c1C#C.
What is the InChIKey of 2-[2,3-diethynyl-4-(5-tetradecylthiophen-2-yl)phenyl]-5-tetradecylthiophene?
The InChIKey is ARPSAWZIBUACGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H66S2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-39-33-37-45(47-39)43-35-36-44(42(8-4)41(43)7-3)46-38-34-40(48-46)32-30-28-26-24-22-20-18-16-14-12-10-6-2/h3-4,33-38H,5-6,9-32H2,1-2H3.
What are the key properties of 2-[2,3-diethynyl-4-(5-tetradecylthiophen-2-yl)phenyl]-5-tetradecylthiophene?
2-[2,3-diethynyl-4-(5-tetradecylthiophen-2-yl)phenyl]-5-tetradecylthiophene has a molecular weight of 683.17 g/mol, XLogP of 15.59, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-diethynyl-4-(5-tetradecylthiophen-2-yl)phenyl]-5-tetradecylthiophene is sourced from PubChem (CID 90074433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).