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

C71H56F6O3S2 — CID 177404009

IUPAC4-[4-[(5S,7R)-3-[4-[2-[1,5-dimethoxy-10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-8,8,9,9,10,10-hexafluoro-1-methoxy-2,5,13-trimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene
SMILESCOc1cccc2c(C#Cc3ccc(C45C[C@H]6C[C@@H](C4)CC(c4ccc(C7=C(C)C8=C9C(=C%10C(C)=C(c%11ccccc%11)SC%10(OC)C8(C)S7)C(F)(F)C(F)(F)C9(F)F)cc4)(C6)C5)cc3)c3c(OC)cccc3c(C#Cc3ccccc3)c12
InChIInChI=1S/C71H56F6O3S2/c1-41-59-61-62(69(74,75)71(76,77)68(61,72)73)60-42(2)64(47-17-11-8-12-18-47)82-70(60,80-6)65(59,3)81-63(41)48-27-31-50(32-28-48)67-38-45-35-46(39-67)37-66(36-45,40-67)49-29-23-44(24-30-49)26-34-54-52-20-14-21-55(78-4)57(52)53(33-25-43-15-9-7-10-16-43)51-19-13-22-56(79-5)58(51)54/h7-24,27-32,45-46H,35-40H2,1-6H3/t45-,46+,65?,66?,67?,70?
InChIKeyBFBJKCNKYSFQPN-HIBRHZFOSA-N
MW1135.35 g/mol
LogP17.88
Rot. Bonds7

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

4-[4-[(5S,7R)-3-[4-[2-[1,5-dimethoxy-10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-8,8,9,9,10,10-hexafluoro-1-methoxy-2,5,13-trimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene (PubChem CID 177404009) has the molecular formula C71H56F6O3S2 and a molecular weight of 1135.35 g/mol. Its IUPAC name is 4-[4-[(5S,7R)-3-[4-[2-[1,5-dimethoxy-10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-8,8,9,9,10,10-hexafluoro-1-methoxy-2,5,13-trimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene.

Molecular Properties

Compound Name4-[4-[(5S,7R)-3-[4-[2-[1,5-dimethoxy-10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-8,8,9,9,10,10-hexafluoro-1-methoxy-2,5,13-trimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene
PubChem CID177404009
Molecular FormulaC71H56F6O3S2
Molecular Weight1135.35 g/mol
Exact Mass1134.36
IUPAC Name4-[4-[(5S,7R)-3-[4-[2-[1,5-dimethoxy-10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-8,8,9,9,10,10-hexafluoro-1-methoxy-2,5,13-trimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene
SMILESCOc1cccc2c(C#Cc3ccc(C45C[C@H]6C[C@@H](C4)CC(c4ccc(C7=C(C)C8=C9C(=C%10C(C)=C(c%11ccccc%11)SC%10(OC)C8(C)S7)C(F)(F)C(F)(F)C9(F)F)cc4)(C6)C5)cc3)c3c(OC)cccc3c(C#Cc3ccccc3)c12
InChIInChI=1S/C71H56F6O3S2/c1-41-59-61-62(69(74,75)71(76,77)68(61,72)73)60-42(2)64(47-17-11-8-12-18-47)82-70(60,80-6)65(59,3)81-63(41)48-27-31-50(32-28-48)67-38-45-35-46(39-67)37-66(36-45,40-67)49-29-23-44(24-30-49)26-34-54-52-20-14-21-55(78-4)57(52)53(33-25-43-15-9-7-10-16-43)51-19-13-22-56(79-5)58(51)54/h7-24,27-32,45-46H,35-40H2,1-6H3/t45-,46+,65?,66?,67?,70?
InChIKeyBFBJKCNKYSFQPN-HIBRHZFOSA-N
XLogP17.88
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001135.35
LogP ≤ 517.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[4-[(5R,7S)-3-[4-[2-[10-[2-[4-[(5R,7S)-3-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl)phenyl]-1-adamantyl]phenyl]ethynyl]-1,5-dimethoxyanthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-8a,8b-dimethoxy-3,6-dimethyl-7-phenylthieno[3,2-g][1]benzothiole-4,5-dicarbonitrile
CID 102216680
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
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
1,5-dimethoxy-9,10-bis(2-phenylethynyl)anthracene
CID 71421348
1-[3,4,5-tris(2-phenylethynyl)phenyl]-3-[4-[3-[3,4,5-tris(2-phenylethynyl)phenyl]-1-adamantyl]phenyl]adamantane
CID 90725731
1,4-dimethoxy-9,10-bis(2-phenylethynyl)anthracene
CID 71421350
4,14-bis[4-(2,4-diphenylphenyl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2,5,13-tetramethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene
CID 101242394
4-[4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-adamantyl]phenyl]naphthalen-1-yl]benzonitrile
CID 164818606
3-[4-[3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1-adamantyl]phenyl]benzonitrile
CID 164818569
1-(2-methoxy-5-phenylphenyl)adamantane
CID 67688498
1-(4-phenylsulfanylphenyl)adamantane
CID 118102997
9-[4-[3-(4-carbazol-9-ylphenyl)-1-adamantyl]phenyl]carbazole;9-[4-[4-[3-[4-(4-carbazol-9-ylphenyl)phenyl]-1-adamantyl]phenyl]phenyl]carbazole
CID 157166578

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5S,7R)-3-[4-[2-[1,5-dimethoxy-10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-8,8,9,9,10,10-hexafluoro-1-methoxy-2,5,13-trimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene?
The IUPAC name of 4-[4-[(5S,7R)-3-[4-[2-[1,5-dimethoxy-10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-8,8,9,9,10,10-hexafluoro-1-methoxy-2,5,13-trimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene (CID 177404009) is 4-[4-[(5S,7R)-3-[4-[2-[1,5-dimethoxy-10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-8,8,9,9,10,10-hexafluoro-1-methoxy-2,5,13-trimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene.
What is the SMILES notation for 4-[4-[(5S,7R)-3-[4-[2-[1,5-dimethoxy-10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-8,8,9,9,10,10-hexafluoro-1-methoxy-2,5,13-trimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene?
The canonical SMILES for 4-[4-[(5S,7R)-3-[4-[2-[1,5-dimethoxy-10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-8,8,9,9,10,10-hexafluoro-1-methoxy-2,5,13-trimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene is COc1cccc2c(C#Cc3ccc(C45C[C@H]6C[C@@H](C4)CC(c4ccc(C7=C(C)C8=C9C(=C%10C(C)=C(c%11ccccc%11)SC%10(OC)C8(C)S7)C(F)(F)C(F)(F)C9(F)F)cc4)(C6)C5)cc3)c3c(OC)cccc3c(C#Cc3ccccc3)c12.
What is the InChIKey of 4-[4-[(5S,7R)-3-[4-[2-[1,5-dimethoxy-10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-8,8,9,9,10,10-hexafluoro-1-methoxy-2,5,13-trimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene?
The InChIKey is BFBJKCNKYSFQPN-HIBRHZFOSA-N. The full InChI is InChI=1S/C71H56F6O3S2/c1-41-59-61-62(69(74,75)71(76,77)68(61,72)73)60-42(2)64(47-17-11-8-12-18-47)82-70(60,80-6)65(59,3)81-63(41)48-27-31-50(32-28-48)67-38-45-35-46(39-67)37-66(36-45,40-67)49-29-23-44(24-30-49)26-34-54-52-20-14-21-55(78-4)57(52)53(33-25-43-15-9-7-10-16-43)51-19-13-22-56(79-5)58(51)54/h7-24,27-32,45-46H,35-40H2,1-6H3/t45-,46+,65?,66?,67?,70?.
What are the key properties of 4-[4-[(5S,7R)-3-[4-[2-[1,5-dimethoxy-10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-8,8,9,9,10,10-hexafluoro-1-methoxy-2,5,13-trimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene?
4-[4-[(5S,7R)-3-[4-[2-[1,5-dimethoxy-10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-8,8,9,9,10,10-hexafluoro-1-methoxy-2,5,13-trimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene has a molecular weight of 1135.35 g/mol, XLogP of 17.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5S,7R)-3-[4-[2-[1,5-dimethoxy-10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-8,8,9,9,10,10-hexafluoro-1-methoxy-2,5,13-trimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene is sourced from PubChem (CID 177404009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).