methyl 3-[2-[4-[3-[4-[2-[4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-14-(4-methoxyphenyl)-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]ethynyl]phenyl]-5,7-bis[4-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]-1-adamantyl]phenyl]ethynyl]benzoate

C94H68F6O7S2 — CID 139250038

IUPACmethyl 3-[2-[4-[3-[4-[2-[4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-14-(4-methoxyphenyl)-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]ethynyl]phenyl]-5,7-bis[4-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]-1-adamantyl]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2ccc(C34CC5(c6ccc(C#Cc7ccc(C8=CC9=C%10C(=C%11C=C(c%12ccc(OC)cc%12)S[C@@]%11(C)[C@]9(C)S8)C(F)(F)C(F)(F)C%10(F)F)cc7)cc6)CC(c6ccc(C#Cc7cccc(C(=O)OC)c7)cc6)(C3)CC(c3ccc(C#Cc6cccc(C(=O)OC)c6)cc3)(C5)C4)cc2)c1
InChIInChI=1S/C94H68F6O7S2/c1-86-77(81-82(93(97,98)94(99,100)92(81,95)96)78-52-80(109-87(78,86)2)68-36-46-76(104-3)47-37-68)51-79(108-86)67-34-24-59(25-35-67)16-17-60-26-38-72(39-27-60)88-53-89(73-40-28-61(29-41-73)18-21-64-10-7-13-69(48-64)83(101)105-4)56-90(54-88,74-42-30-62(31-43-74)19-22-65-11-8-14-70(49-65)84(102)106-5)58-91(55-88,57-89)75-44-32-63(33-45-75)20-23-66-12-9-15-71(50-66)85(103)107-6/h7-15,24-52H,53-58H2,1-6H3/t86-,87-,88?,89?,90?,91?/m1/s1
InChIKeyKBUIQUJBGRVENS-NGBTZJMMSA-N
MW1487.69 g/mol
LogP20.01
Rot. Bonds10

About methyl 3-[2-[4-[3-[4-[2-[4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-14-(4-methoxyphenyl)-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]ethynyl]phenyl]-5,7-bis[4-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]-1-adamantyl]phenyl]ethynyl]benzoate

methyl 3-[2-[4-[3-[4-[2-[4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-14-(4-methoxyphenyl)-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]ethynyl]phenyl]-5,7-bis[4-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]-1-adamantyl]phenyl]ethynyl]benzoate (PubChem CID 139250038) has the molecular formula C94H68F6O7S2 and a molecular weight of 1487.69 g/mol. Its IUPAC name is methyl 3-[2-[4-[3-[4-[2-[4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-14-(4-methoxyphenyl)-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]ethynyl]phenyl]-5,7-bis[4-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]-1-adamantyl]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[4-[3-[4-[2-[4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-14-(4-methoxyphenyl)-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]ethynyl]phenyl]-5,7-bis[4-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]-1-adamantyl]phenyl]ethynyl]benzoate
PubChem CID139250038
Molecular FormulaC94H68F6O7S2
Molecular Weight1487.69 g/mol
Exact Mass1486.43
IUPAC Namemethyl 3-[2-[4-[3-[4-[2-[4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-14-(4-methoxyphenyl)-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]ethynyl]phenyl]-5,7-bis[4-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]-1-adamantyl]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2ccc(C34CC5(c6ccc(C#Cc7ccc(C8=CC9=C%10C(=C%11C=C(c%12ccc(OC)cc%12)S[C@@]%11(C)[C@]9(C)S8)C(F)(F)C(F)(F)C%10(F)F)cc7)cc6)CC(c6ccc(C#Cc7cccc(C(=O)OC)c7)cc6)(C3)CC(c3ccc(C#Cc6cccc(C(=O)OC)c6)cc3)(C5)C4)cc2)c1
InChIInChI=1S/C94H68F6O7S2/c1-86-77(81-82(93(97,98)94(99,100)92(81,95)96)78-52-80(109-87(78,86)2)68-36-46-76(104-3)47-37-68)51-79(108-86)67-34-24-59(25-35-67)16-17-60-26-38-72(39-27-60)88-53-89(73-40-28-61(29-41-73)18-21-64-10-7-13-69(48-64)83(101)105-4)56-90(54-88,74-42-30-62(31-43-74)19-22-65-11-8-14-70(49-65)84(102)106-5)58-91(55-88,57-89)75-44-32-63(33-45-75)20-23-66-12-9-15-71(50-66)85(103)107-6/h7-15,24-52H,53-58H2,1-6H3/t86-,87-,88?,89?,90?,91?/m1/s1
InChIKeyKBUIQUJBGRVENS-NGBTZJMMSA-N
XLogP20.01
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001487.69
LogP ≤ 520.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 3-[2-[4-[3-[4-[2-[4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-14-(4-methoxyphenyl)-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]ethynyl]phenyl]-5,7-bis[4-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]-1-adamantyl]phenyl]ethynyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[4-[3-[4-[2-[4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-14-(4-methoxyphenyl)-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]ethynyl]phenyl]-5,7-bis[4-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]-1-adamantyl]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[4-[3-[4-[2-[4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-14-(4-methoxyphenyl)-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]ethynyl]phenyl]-5,7-bis[4-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]-1-adamantyl]phenyl]ethynyl]benzoate (CID 139250038) is methyl 3-[2-[4-[3-[4-[2-[4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-14-(4-methoxyphenyl)-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]ethynyl]phenyl]-5,7-bis[4-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]-1-adamantyl]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[4-[3-[4-[2-[4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-14-(4-methoxyphenyl)-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]ethynyl]phenyl]-5,7-bis[4-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]-1-adamantyl]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[4-[3-[4-[2-[4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-14-(4-methoxyphenyl)-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]ethynyl]phenyl]-5,7-bis[4-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]-1-adamantyl]phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2ccc(C34CC5(c6ccc(C#Cc7ccc(C8=CC9=C%10C(=C%11C=C(c%12ccc(OC)cc%12)S[C@@]%11(C)[C@]9(C)S8)C(F)(F)C(F)(F)C%10(F)F)cc7)cc6)CC(c6ccc(C#Cc7cccc(C(=O)OC)c7)cc6)(C3)CC(c3ccc(C#Cc6cccc(C(=O)OC)c6)cc3)(C5)C4)cc2)c1.
What is the InChIKey of methyl 3-[2-[4-[3-[4-[2-[4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-14-(4-methoxyphenyl)-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]ethynyl]phenyl]-5,7-bis[4-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]-1-adamantyl]phenyl]ethynyl]benzoate?
The InChIKey is KBUIQUJBGRVENS-NGBTZJMMSA-N. The full InChI is InChI=1S/C94H68F6O7S2/c1-86-77(81-82(93(97,98)94(99,100)92(81,95)96)78-52-80(109-87(78,86)2)68-36-46-76(104-3)47-37-68)51-79(108-86)67-34-24-59(25-35-67)16-17-60-26-38-72(39-27-60)88-53-89(73-40-28-61(29-41-73)18-21-64-10-7-13-69(48-64)83(101)105-4)56-90(54-88,74-42-30-62(31-43-74)19-22-65-11-8-14-70(49-65)84(102)106-5)58-91(55-88,57-89)75-44-32-63(33-45-75)20-23-66-12-9-15-71(50-66)85(103)107-6/h7-15,24-52H,53-58H2,1-6H3/t86-,87-,88?,89?,90?,91?/m1/s1.
What are the key properties of methyl 3-[2-[4-[3-[4-[2-[4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-14-(4-methoxyphenyl)-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]ethynyl]phenyl]-5,7-bis[4-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]-1-adamantyl]phenyl]ethynyl]benzoate?
methyl 3-[2-[4-[3-[4-[2-[4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-14-(4-methoxyphenyl)-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]ethynyl]phenyl]-5,7-bis[4-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]-1-adamantyl]phenyl]ethynyl]benzoate has a molecular weight of 1487.69 g/mol, XLogP of 20.01, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[4-[3-[4-[2-[4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-14-(4-methoxyphenyl)-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]ethynyl]phenyl]-5,7-bis[4-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]-1-adamantyl]phenyl]ethynyl]benzoate is sourced from PubChem (CID 139250038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).