3-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-4-methyl-5-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene

C69H52F6O2S2 — CID 177470816

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-4-methyl-5-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene
SMILESCOc1sc(-c2ccccc2)c(C)c1C1=C(c2c(OC)sc(-c3ccc(C45C[C@@H]6C[C@@H](CC(c7ccc(C#Cc8c9ccccc9c(C#Cc9ccccc9)c9ccccc89)cc7)(C6)C4)C5)cc3)c2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C69H52F6O2S2/c1-41-57(63(76-3)78-61(41)47-17-9-6-10-18-47)59-60(68(72,73)69(74,75)67(59,70)71)58-42(2)62(79-64(58)77-4)48-27-31-50(32-28-48)66-38-45-35-46(39-66)37-65(36-45,40-66)49-29-23-44(24-30-49)26-34-56-53-21-13-11-19-51(53)55(52-20-12-14-22-54(52)56)33-25-43-15-7-5-8-16-43/h5-24,27-32,45-46H,35-40H2,1-4H3/t45-,46+,65?,66?
InChIKeyXKKLZOBQCNWHQZ-BPSSDXGJSA-N
MW1091.29 g/mol
LogP18.50
Rot. Bonds8

About 3-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-4-methyl-5-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene

3-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-4-methyl-5-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene (PubChem CID 177470816) has the molecular formula C69H52F6O2S2 and a molecular weight of 1091.29 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-4-methyl-5-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-4-methyl-5-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene
PubChem CID177470816
Molecular FormulaC69H52F6O2S2
Molecular Weight1091.29 g/mol
Exact Mass1090.33
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-4-methyl-5-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene
SMILESCOc1sc(-c2ccccc2)c(C)c1C1=C(c2c(OC)sc(-c3ccc(C45C[C@@H]6C[C@@H](CC(c7ccc(C#Cc8c9ccccc9c(C#Cc9ccccc9)c9ccccc89)cc7)(C6)C4)C5)cc3)c2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C69H52F6O2S2/c1-41-57(63(76-3)78-61(41)47-17-9-6-10-18-47)59-60(68(72,73)69(74,75)67(59,70)71)58-42(2)62(79-64(58)77-4)48-27-31-50(32-28-48)66-38-45-35-46(39-66)37-65(36-45,40-66)49-29-23-44(24-30-49)26-34-56-53-21-13-11-19-51(53)55(52-20-12-14-22-54(52)56)33-25-43-15-7-5-8-16-43/h5-24,27-32,45-46H,35-40H2,1-4H3/t45-,46+,65?,66?
InChIKeyXKKLZOBQCNWHQZ-BPSSDXGJSA-N
XLogP18.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.29
LogP ≤ 518.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-4-methyl-5-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-4-methyl-5-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-4-methyl-5-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene (CID 177470816) is 3-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-4-methyl-5-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene.
What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-4-methyl-5-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-4-methyl-5-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene is COc1sc(-c2ccccc2)c(C)c1C1=C(c2c(OC)sc(-c3ccc(C45C[C@@H]6C[C@@H](CC(c7ccc(C#Cc8c9ccccc9c(C#Cc9ccccc9)c9ccccc89)cc7)(C6)C4)C5)cc3)c2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-4-methyl-5-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene?
The InChIKey is XKKLZOBQCNWHQZ-BPSSDXGJSA-N. The full InChI is InChI=1S/C69H52F6O2S2/c1-41-57(63(76-3)78-61(41)47-17-9-6-10-18-47)59-60(68(72,73)69(74,75)67(59,70)71)58-42(2)62(79-64(58)77-4)48-27-31-50(32-28-48)66-38-45-35-46(39-66)37-65(36-45,40-66)49-29-23-44(24-30-49)26-34-56-53-21-13-11-19-51(53)55(52-20-12-14-22-54(52)56)33-25-43-15-7-5-8-16-43/h5-24,27-32,45-46H,35-40H2,1-4H3/t45-,46+,65?,66?.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-4-methyl-5-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene?
3-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-4-methyl-5-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene has a molecular weight of 1091.29 g/mol, XLogP of 18.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-4-methyl-5-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene is sourced from PubChem (CID 177470816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).