2-dodecyl-5-[2-[6-[2-(5-dodecylthiophen-2-yl)ethynyl]anthracen-2-yl]ethynyl]thiophene

C50H62S2 — CID 58131913

IUPAC2-dodecyl-5-[2-[6-[2-(5-dodecylthiophen-2-yl)ethynyl]anthracen-2-yl]ethynyl]thiophene
SMILESCCCCCCCCCCCCc1ccc(C#Cc2ccc3cc4cc(C#Cc5ccc(CCCCCCCCCCCC)s5)ccc4cc3c2)s1
InChIInChI=1S/C50H62S2/c1-3-5-7-9-11-13-15-17-19-21-23-47-33-35-49(51-47)31-27-41-25-29-43-40-46-38-42(26-30-44(46)39-45(43)37-41)28-32-50-36-34-48(52-50)24-22-20-18-16-14-12-10-8-6-4-2/h25-26,29-30,33-40H,3-24H2,1-2H3
InChIKeyDWFZONVSWXYQAY-UHFFFAOYSA-N
MW727.18 g/mol
LogP15.84
Rot. Bonds22

About 2-dodecyl-5-[2-[6-[2-(5-dodecylthiophen-2-yl)ethynyl]anthracen-2-yl]ethynyl]thiophene

2-dodecyl-5-[2-[6-[2-(5-dodecylthiophen-2-yl)ethynyl]anthracen-2-yl]ethynyl]thiophene (PubChem CID 58131913) has the molecular formula C50H62S2 and a molecular weight of 727.18 g/mol. Its IUPAC name is 2-dodecyl-5-[2-[6-[2-(5-dodecylthiophen-2-yl)ethynyl]anthracen-2-yl]ethynyl]thiophene.

Molecular Properties

Compound Name2-dodecyl-5-[2-[6-[2-(5-dodecylthiophen-2-yl)ethynyl]anthracen-2-yl]ethynyl]thiophene
PubChem CID58131913
Molecular FormulaC50H62S2
Molecular Weight727.18 g/mol
Exact Mass726.43
IUPAC Name2-dodecyl-5-[2-[6-[2-(5-dodecylthiophen-2-yl)ethynyl]anthracen-2-yl]ethynyl]thiophene
SMILESCCCCCCCCCCCCc1ccc(C#Cc2ccc3cc4cc(C#Cc5ccc(CCCCCCCCCCCC)s5)ccc4cc3c2)s1
InChIInChI=1S/C50H62S2/c1-3-5-7-9-11-13-15-17-19-21-23-47-33-35-49(51-47)31-27-41-25-29-43-40-46-38-42(26-30-44(46)39-45(43)37-41)28-32-50-36-34-48(52-50)24-22-20-18-16-14-12-10-8-6-4-2/h25-26,29-30,33-40H,3-24H2,1-2H3
InChIKeyDWFZONVSWXYQAY-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

17-[2-(5-hexylthiophen-2-yl)ethynyl]-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140901555
2,5-bis[5-[2-(5-pentylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene
CID 101379220
7-dodecyl-2-(2-naphthalen-2-ylethynyl)-[1]benzothiolo[5,4-e][1]benzothiole
CID 118374127
2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene
CID 59695623
2-dodecyl-5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophene
CID 5326130
2,5-bis[5-[2-(5-butylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene
CID 58825507
2,5-diheptylthiophene
CID 607114
2-[2-[5-tert-butyl-2-(7-tert-butylpyren-2-yl)-3-[2-(5-hexylthiophen-2-yl)ethynyl]phenyl]ethynyl]-5-hexylthiophene
CID 122550335
2-butyl-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene
CID 178054290
2-ethyl-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 19912598
2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912701
2-methyl-5-[2-[6-[2-(5-methylthiophen-2-yl)ethynyl]naphthalen-2-yl]ethynyl]thiophene
CID 58131936

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-5-[2-[6-[2-(5-dodecylthiophen-2-yl)ethynyl]anthracen-2-yl]ethynyl]thiophene?
The IUPAC name of 2-dodecyl-5-[2-[6-[2-(5-dodecylthiophen-2-yl)ethynyl]anthracen-2-yl]ethynyl]thiophene (CID 58131913) is 2-dodecyl-5-[2-[6-[2-(5-dodecylthiophen-2-yl)ethynyl]anthracen-2-yl]ethynyl]thiophene.
What is the SMILES notation for 2-dodecyl-5-[2-[6-[2-(5-dodecylthiophen-2-yl)ethynyl]anthracen-2-yl]ethynyl]thiophene?
The canonical SMILES for 2-dodecyl-5-[2-[6-[2-(5-dodecylthiophen-2-yl)ethynyl]anthracen-2-yl]ethynyl]thiophene is CCCCCCCCCCCCc1ccc(C#Cc2ccc3cc4cc(C#Cc5ccc(CCCCCCCCCCCC)s5)ccc4cc3c2)s1.
What is the InChIKey of 2-dodecyl-5-[2-[6-[2-(5-dodecylthiophen-2-yl)ethynyl]anthracen-2-yl]ethynyl]thiophene?
The InChIKey is DWFZONVSWXYQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62S2/c1-3-5-7-9-11-13-15-17-19-21-23-47-33-35-49(51-47)31-27-41-25-29-43-40-46-38-42(26-30-44(46)39-45(43)37-41)28-32-50-36-34-48(52-50)24-22-20-18-16-14-12-10-8-6-4-2/h25-26,29-30,33-40H,3-24H2,1-2H3.
What are the key properties of 2-dodecyl-5-[2-[6-[2-(5-dodecylthiophen-2-yl)ethynyl]anthracen-2-yl]ethynyl]thiophene?
2-dodecyl-5-[2-[6-[2-(5-dodecylthiophen-2-yl)ethynyl]anthracen-2-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 2-dodecyl-5-[2-[6-[2-(5-dodecylthiophen-2-yl)ethynyl]anthracen-2-yl]ethynyl]thiophene is sourced from PubChem (CID 58131913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).