2-hexyldecyl 2-cyano-2-[6-[4-[1-cyano-2-(2-hexyldecoxy)-2-oxoethyl]-2-(9,9-dimethylfluoren-2-yl)thieno[2,3-c]thiophen-6-yl]-2-(9,9-dimethylfluoren-2-yl)thieno[2,3-c]thiophen-4-yl]acetate

C80H96N2O4S4 — CID 122370553

IUPAC2-hexyldecyl 2-cyano-2-[6-[4-[1-cyano-2-(2-hexyldecoxy)-2-oxoethyl]-2-(9,9-dimethylfluoren-2-yl)thieno[2,3-c]thiophen-6-yl]-2-(9,9-dimethylfluoren-2-yl)thieno[2,3-c]thiophen-4-yl]acetate
SMILESCCCCCCCCC(CCCCCC)COC(=O)C(C#N)c1sc(-c2sc(C(C#N)C(=O)OCC(CCCCCC)CCCCCCCC)c3cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)sc23)c2sc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc12
InChIInChI=1S/C80H96N2O4S4/c1-9-13-17-21-23-27-35-53(33-25-19-15-11-3)51-85-77(83)63(49-81)71-61-47-69(55-41-43-59-57-37-29-31-39-65(57)79(5,6)67(59)45-55)87-73(61)75(89-71)76-74-62(48-70(88-74)56-42-44-60-58-38-30-32-40-66(58)80(7,8)68(60)46-56)72(90-76)64(50-82)78(84)86-52-54(34-26-20-16-12-4)36-28-24-22-18-14-10-2/h29-32,37-48,53-54,63-64H,9-28,33-36,51-52H2,1-8H3
InChIKeyPHHVMMSKLBQPDN-UHFFFAOYSA-N
MW1277.93 g/mol
LogP24.83
Rot. Bonds35

About 2-hexyldecyl 2-cyano-2-[6-[4-[1-cyano-2-(2-hexyldecoxy)-2-oxoethyl]-2-(9,9-dimethylfluoren-2-yl)thieno[2,3-c]thiophen-6-yl]-2-(9,9-dimethylfluoren-2-yl)thieno[2,3-c]thiophen-4-yl]acetate

2-hexyldecyl 2-cyano-2-[6-[4-[1-cyano-2-(2-hexyldecoxy)-2-oxoethyl]-2-(9,9-dimethylfluoren-2-yl)thieno[2,3-c]thiophen-6-yl]-2-(9,9-dimethylfluoren-2-yl)thieno[2,3-c]thiophen-4-yl]acetate (PubChem CID 122370553) has the molecular formula C80H96N2O4S4 and a molecular weight of 1277.93 g/mol. Its IUPAC name is 2-hexyldecyl 2-cyano-2-[6-[4-[1-cyano-2-(2-hexyldecoxy)-2-oxoethyl]-2-(9,9-dimethylfluoren-2-yl)thieno[2,3-c]thiophen-6-yl]-2-(9,9-dimethylfluoren-2-yl)thieno[2,3-c]thiophen-4-yl]acetate.

Molecular Properties

Compound Name2-hexyldecyl 2-cyano-2-[6-[4-[1-cyano-2-(2-hexyldecoxy)-2-oxoethyl]-2-(9,9-dimethylfluoren-2-yl)thieno[2,3-c]thiophen-6-yl]-2-(9,9-dimethylfluoren-2-yl)thieno[2,3-c]thiophen-4-yl]acetate
PubChem CID122370553
Molecular FormulaC80H96N2O4S4
Molecular Weight1277.93 g/mol
Exact Mass1276.63
IUPAC Name2-hexyldecyl 2-cyano-2-[6-[4-[1-cyano-2-(2-hexyldecoxy)-2-oxoethyl]-2-(9,9-dimethylfluoren-2-yl)thieno[2,3-c]thiophen-6-yl]-2-(9,9-dimethylfluoren-2-yl)thieno[2,3-c]thiophen-4-yl]acetate
SMILESCCCCCCCCC(CCCCCC)COC(=O)C(C#N)c1sc(-c2sc(C(C#N)C(=O)OCC(CCCCCC)CCCCCCCC)c3cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)sc23)c2sc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc12
InChIInChI=1S/C80H96N2O4S4/c1-9-13-17-21-23-27-35-53(33-25-19-15-11-3)51-85-77(83)63(49-81)71-61-47-69(55-41-43-59-57-37-29-31-39-65(57)79(5,6)67(59)45-55)87-73(61)75(89-71)76-74-62(48-70(88-74)56-42-44-60-58-38-30-32-40-66(58)80(7,8)68(60)46-56)72(90-76)64(50-82)78(84)86-52-54(34-26-20-16-12-4)36-28-24-22-18-14-10-2/h29-32,37-48,53-54,63-64H,9-28,33-36,51-52H2,1-8H3
InChIKeyPHHVMMSKLBQPDN-UHFFFAOYSA-N
XLogP24.83
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds35
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001277.93
LogP ≤ 524.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-hexyldecyl 2-cyano-2-[6-[4-[1-cyano-2-(2-hexyldecoxy)-2-oxoethyl]-2-(9,9-dimethylfluoren-2-yl)thieno[2,3-c]thiophen-6-yl]-2-(9,9-dimethylfluoren-2-yl)thieno[2,3-c]thiophen-4-yl]acetate with MolForge

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Related Compounds

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CID 90408527
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CID 138983328
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CID 162152656
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CID 20822097

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 2-cyano-2-[6-[4-[1-cyano-2-(2-hexyldecoxy)-2-oxoethyl]-2-(9,9-dimethylfluoren-2-yl)thieno[2,3-c]thiophen-6-yl]-2-(9,9-dimethylfluoren-2-yl)thieno[2,3-c]thiophen-4-yl]acetate?
The IUPAC name of 2-hexyldecyl 2-cyano-2-[6-[4-[1-cyano-2-(2-hexyldecoxy)-2-oxoethyl]-2-(9,9-dimethylfluoren-2-yl)thieno[2,3-c]thiophen-6-yl]-2-(9,9-dimethylfluoren-2-yl)thieno[2,3-c]thiophen-4-yl]acetate (CID 122370553) is 2-hexyldecyl 2-cyano-2-[6-[4-[1-cyano-2-(2-hexyldecoxy)-2-oxoethyl]-2-(9,9-dimethylfluoren-2-yl)thieno[2,3-c]thiophen-6-yl]-2-(9,9-dimethylfluoren-2-yl)thieno[2,3-c]thiophen-4-yl]acetate.
What is the SMILES notation for 2-hexyldecyl 2-cyano-2-[6-[4-[1-cyano-2-(2-hexyldecoxy)-2-oxoethyl]-2-(9,9-dimethylfluoren-2-yl)thieno[2,3-c]thiophen-6-yl]-2-(9,9-dimethylfluoren-2-yl)thieno[2,3-c]thiophen-4-yl]acetate?
The canonical SMILES for 2-hexyldecyl 2-cyano-2-[6-[4-[1-cyano-2-(2-hexyldecoxy)-2-oxoethyl]-2-(9,9-dimethylfluoren-2-yl)thieno[2,3-c]thiophen-6-yl]-2-(9,9-dimethylfluoren-2-yl)thieno[2,3-c]thiophen-4-yl]acetate is CCCCCCCCC(CCCCCC)COC(=O)C(C#N)c1sc(-c2sc(C(C#N)C(=O)OCC(CCCCCC)CCCCCCCC)c3cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)sc23)c2sc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc12.
What is the InChIKey of 2-hexyldecyl 2-cyano-2-[6-[4-[1-cyano-2-(2-hexyldecoxy)-2-oxoethyl]-2-(9,9-dimethylfluoren-2-yl)thieno[2,3-c]thiophen-6-yl]-2-(9,9-dimethylfluoren-2-yl)thieno[2,3-c]thiophen-4-yl]acetate?
The InChIKey is PHHVMMSKLBQPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H96N2O4S4/c1-9-13-17-21-23-27-35-53(33-25-19-15-11-3)51-85-77(83)63(49-81)71-61-47-69(55-41-43-59-57-37-29-31-39-65(57)79(5,6)67(59)45-55)87-73(61)75(89-71)76-74-62(48-70(88-74)56-42-44-60-58-38-30-32-40-66(58)80(7,8)68(60)46-56)72(90-76)64(50-82)78(84)86-52-54(34-26-20-16-12-4)36-28-24-22-18-14-10-2/h29-32,37-48,53-54,63-64H,9-28,33-36,51-52H2,1-8H3.
What are the key properties of 2-hexyldecyl 2-cyano-2-[6-[4-[1-cyano-2-(2-hexyldecoxy)-2-oxoethyl]-2-(9,9-dimethylfluoren-2-yl)thieno[2,3-c]thiophen-6-yl]-2-(9,9-dimethylfluoren-2-yl)thieno[2,3-c]thiophen-4-yl]acetate?
2-hexyldecyl 2-cyano-2-[6-[4-[1-cyano-2-(2-hexyldecoxy)-2-oxoethyl]-2-(9,9-dimethylfluoren-2-yl)thieno[2,3-c]thiophen-6-yl]-2-(9,9-dimethylfluoren-2-yl)thieno[2,3-c]thiophen-4-yl]acetate has a molecular weight of 1277.93 g/mol, XLogP of 24.83, 35 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 2-cyano-2-[6-[4-[1-cyano-2-(2-hexyldecoxy)-2-oxoethyl]-2-(9,9-dimethylfluoren-2-yl)thieno[2,3-c]thiophen-6-yl]-2-(9,9-dimethylfluoren-2-yl)thieno[2,3-c]thiophen-4-yl]acetate is sourced from PubChem (CID 122370553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).