3-dodecyl-2-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophene

C50H62S2 — CID 87526183

IUPAC3-dodecyl-2-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophene
SMILESCCCCCCCCCCCCc1ccsc1C#Cc1c2ccccc2c(C#Cc2sccc2CCCCCCCCCCCC)c2ccccc12
InChIInChI=1S/C50H62S2/c1-3-5-7-9-11-13-15-17-19-21-27-41-37-39-51-49(41)35-33-47-43-29-23-25-31-45(43)48(46-32-26-24-30-44(46)47)34-36-50-42(38-40-52-50)28-22-20-18-16-14-12-10-8-6-4-2/h23-26,29-32,37-40H,3-22,27-28H2,1-2H3
InChIKeyCRUBBCQEXCJEDL-UHFFFAOYSA-N
MW727.18 g/mol
LogP15.84
Rot. Bonds22

About 3-dodecyl-2-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophene

3-dodecyl-2-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophene (PubChem CID 87526183) has the molecular formula C50H62S2 and a molecular weight of 727.18 g/mol. Its IUPAC name is 3-dodecyl-2-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophene.

Molecular Properties

Compound Name3-dodecyl-2-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophene
PubChem CID87526183
Molecular FormulaC50H62S2
Molecular Weight727.18 g/mol
Exact Mass726.43
IUPAC Name3-dodecyl-2-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophene
SMILESCCCCCCCCCCCCc1ccsc1C#Cc1c2ccccc2c(C#Cc2sccc2CCCCCCCCCCCC)c2ccccc12
InChIInChI=1S/C50H62S2/c1-3-5-7-9-11-13-15-17-19-21-27-41-37-39-51-49(41)35-33-47-43-29-23-25-31-45(43)48(46-32-26-24-30-44(46)47)34-36-50-42(38-40-52-50)28-22-20-18-16-14-12-10-8-6-4-2/h23-26,29-32,37-40H,3-22,27-28H2,1-2H3
InChIKeyCRUBBCQEXCJEDL-UHFFFAOYSA-N
XLogP15.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.18
LogP ≤ 515.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,4-bis[5-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 132594986
3-hexyl-2-[2-(3-hexylthiophen-2-yl)phenyl]thiophene
CID 141412615
3-hexadecyl-2-phenylthiophene
CID 101022658
3-pentyl-2-(3-pentylthiophen-2-yl)thiophene
CID 86066815
3-(3-butylthiophen-2-yl)prop-2-yn-1-ol
CID 169484881
5-chloro-2-[2-[10-[2-(5-chloro-3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]-3-dodecylthiophene;3-dodecyl-2-[2-[4-[2-(3-dodecyl-5-methylthiophen-2-yl)ethynyl]phenyl]ethynyl]-5-methylthiophene
CID 90953619
1-(3-hexylthiophen-2-yl)-3-thiophen-2-yl-2-benzothiophene
CID 10667631
2,3-didodecylthiophene
CID 66897470
1-heptyl-4-[3-(4-heptylnaphthalen-1-yl)propyl]naphthalene
CID 157140020
5,7,12,14-tetrakis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene
CID 140759353
9-[2-(4-octylphenyl)ethynyl]-10-[2-[4-[4-[2-[10-[2-(4-octylphenyl)ethynyl]anthracen-9-yl]ethynyl]phenyl]phenyl]ethynyl]anthracene
CID 102359102
4-[7-[2-(3-hexylthiophen-2-yl)ethynyl]-2,1,3-benzothiadiazol-4-yl]-2-methylbut-3-yn-2-ol
CID 12972034

Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-2-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophene?
The IUPAC name of 3-dodecyl-2-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophene (CID 87526183) is 3-dodecyl-2-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophene.
What is the SMILES notation for 3-dodecyl-2-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophene?
The canonical SMILES for 3-dodecyl-2-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophene is CCCCCCCCCCCCc1ccsc1C#Cc1c2ccccc2c(C#Cc2sccc2CCCCCCCCCCCC)c2ccccc12.
What is the InChIKey of 3-dodecyl-2-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophene?
The InChIKey is CRUBBCQEXCJEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62S2/c1-3-5-7-9-11-13-15-17-19-21-27-41-37-39-51-49(41)35-33-47-43-29-23-25-31-45(43)48(46-32-26-24-30-44(46)47)34-36-50-42(38-40-52-50)28-22-20-18-16-14-12-10-8-6-4-2/h23-26,29-32,37-40H,3-22,27-28H2,1-2H3.
What are the key properties of 3-dodecyl-2-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophene?
3-dodecyl-2-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophene has a molecular weight of 727.18 g/mol, XLogP of 15.84, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-2-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophene is sourced from PubChem (CID 87526183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).