8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-4-phenyl-14-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene

C69H52F6O2S2 — CID 177487558

IUPAC8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-4-phenyl-14-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene
SMILESCOC12SC(c3ccccc3)=C(C)C1=C1C(=C3C(C)=C(c4ccc(C56C[C@@H]7C[C@@H](CC(c8ccc(C#Cc9c%10ccccc%10c(C#Cc%10ccccc%10)c%10ccccc9%10)cc8)(C7)C5)C6)cc4)SC32OC)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C69H52F6O2S2/c1-41-57-59-60(66(72,73)69(74,75)65(59,70)71)58-42(2)62(79-68(58,77-4)67(57,76-3)78-61(41)47-17-9-6-10-18-47)48-27-31-50(32-28-48)64-38-45-35-46(39-64)37-63(36-45,40-64)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+,63?,64?,67?,68?
InChIKeyPCPHANVWYYXTGV-SSCRPKIZSA-N
MW1091.29 g/mol
LogP17.45
Rot. Bonds6

About 8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-4-phenyl-14-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene

8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-4-phenyl-14-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene (PubChem CID 177487558) has the molecular formula C69H52F6O2S2 and a molecular weight of 1091.29 g/mol. Its IUPAC name is 8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-4-phenyl-14-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene.

Molecular Properties

Compound Name8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-4-phenyl-14-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene
PubChem CID177487558
Molecular FormulaC69H52F6O2S2
Molecular Weight1091.29 g/mol
Exact Mass1090.33
IUPAC Name8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-4-phenyl-14-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene
SMILESCOC12SC(c3ccccc3)=C(C)C1=C1C(=C3C(C)=C(c4ccc(C56C[C@@H]7C[C@@H](CC(c8ccc(C#Cc9c%10ccccc%10c(C#Cc%10ccccc%10)c%10ccccc9%10)cc8)(C7)C5)C6)cc4)SC32OC)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C69H52F6O2S2/c1-41-57-59-60(66(72,73)69(74,75)65(59,70)71)58-42(2)62(79-68(58,77-4)67(57,76-3)78-61(41)47-17-9-6-10-18-47)48-27-31-50(32-28-48)64-38-45-35-46(39-64)37-63(36-45,40-64)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+,63?,64?,67?,68?
InChIKeyPCPHANVWYYXTGV-SSCRPKIZSA-N
XLogP17.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.29
LogP ≤ 517.45
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 8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-4-phenyl-14-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-4-phenyl-14-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene?
The IUPAC name of 8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-4-phenyl-14-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene (CID 177487558) is 8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-4-phenyl-14-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene.
What is the SMILES notation for 8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-4-phenyl-14-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene?
The canonical SMILES for 8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-4-phenyl-14-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene is COC12SC(c3ccccc3)=C(C)C1=C1C(=C3C(C)=C(c4ccc(C56C[C@@H]7C[C@@H](CC(c8ccc(C#Cc9c%10ccccc%10c(C#Cc%10ccccc%10)c%10ccccc9%10)cc8)(C7)C5)C6)cc4)SC32OC)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-4-phenyl-14-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene?
The InChIKey is PCPHANVWYYXTGV-SSCRPKIZSA-N. The full InChI is InChI=1S/C69H52F6O2S2/c1-41-57-59-60(66(72,73)69(74,75)65(59,70)71)58-42(2)62(79-68(58,77-4)67(57,76-3)78-61(41)47-17-9-6-10-18-47)48-27-31-50(32-28-48)64-38-45-35-46(39-64)37-63(36-45,40-64)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+,63?,64?,67?,68?.
What are the key properties of 8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-4-phenyl-14-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene?
8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-4-phenyl-14-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene has a molecular weight of 1091.29 g/mol, XLogP of 17.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-4-phenyl-14-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene is sourced from PubChem (CID 177487558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).