6-[3,5-difluoro-4-[5,5,5-tris(3,5-ditert-butylphenyl)penta-1,3-diynyl]phenyl]hex-5-yn-1-ol

C59H74F2O — CID 46850148

IUPAC6-[3,5-difluoro-4-[5,5,5-tris(3,5-ditert-butylphenyl)penta-1,3-diynyl]phenyl]hex-5-yn-1-ol
SMILESCC(C)(C)c1cc(C(C)(C)C)cc(C(C#CC#Cc2c(F)cc(C#CCCCCO)cc2F)(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C59H74F2O/c1-53(2,3)41-31-42(54(4,5)6)35-47(34-41)59(48-36-43(55(7,8)9)32-44(37-48)56(10,11)12,49-38-45(57(13,14)15)33-46(39-49)58(16,17)18)27-23-22-26-50-51(60)29-40(30-52(50)61)25-21-19-20-24-28-62/h29-39,62H,19-20,24,28H2,1-18H3
InChIKeyAWCYSNPUHARGSL-UHFFFAOYSA-N
MW837.24 g/mol
LogP14.65
Rot. Bonds6

About 6-[3,5-difluoro-4-[5,5,5-tris(3,5-ditert-butylphenyl)penta-1,3-diynyl]phenyl]hex-5-yn-1-ol

6-[3,5-difluoro-4-[5,5,5-tris(3,5-ditert-butylphenyl)penta-1,3-diynyl]phenyl]hex-5-yn-1-ol (PubChem CID 46850148) has the molecular formula C59H74F2O and a molecular weight of 837.24 g/mol. Its IUPAC name is 6-[3,5-difluoro-4-[5,5,5-tris(3,5-ditert-butylphenyl)penta-1,3-diynyl]phenyl]hex-5-yn-1-ol.

Molecular Properties

Compound Name6-[3,5-difluoro-4-[5,5,5-tris(3,5-ditert-butylphenyl)penta-1,3-diynyl]phenyl]hex-5-yn-1-ol
PubChem CID46850148
Molecular FormulaC59H74F2O
Molecular Weight837.24 g/mol
Exact Mass836.57
IUPAC Name6-[3,5-difluoro-4-[5,5,5-tris(3,5-ditert-butylphenyl)penta-1,3-diynyl]phenyl]hex-5-yn-1-ol
SMILESCC(C)(C)c1cc(C(C)(C)C)cc(C(C#CC#Cc2c(F)cc(C#CCCCCO)cc2F)(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C59H74F2O/c1-53(2,3)41-31-42(54(4,5)6)35-47(34-41)59(48-36-43(55(7,8)9)32-44(37-48)56(10,11)12,49-38-45(57(13,14)15)33-46(39-49)58(16,17)18)27-23-22-26-50-51(60)29-40(30-52(50)61)25-21-19-20-24-28-62/h29-39,62H,19-20,24,28H2,1-18H3
InChIKeyAWCYSNPUHARGSL-UHFFFAOYSA-N
XLogP14.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.24
LogP ≤ 514.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3,5-difluoro-4-[5,5,5-tris(3,5-ditert-butylphenyl)penta-1,3-diynyl]phenyl]hex-5-yn-1-ol?
The IUPAC name of 6-[3,5-difluoro-4-[5,5,5-tris(3,5-ditert-butylphenyl)penta-1,3-diynyl]phenyl]hex-5-yn-1-ol (CID 46850148) is 6-[3,5-difluoro-4-[5,5,5-tris(3,5-ditert-butylphenyl)penta-1,3-diynyl]phenyl]hex-5-yn-1-ol.
What is the SMILES notation for 6-[3,5-difluoro-4-[5,5,5-tris(3,5-ditert-butylphenyl)penta-1,3-diynyl]phenyl]hex-5-yn-1-ol?
The canonical SMILES for 6-[3,5-difluoro-4-[5,5,5-tris(3,5-ditert-butylphenyl)penta-1,3-diynyl]phenyl]hex-5-yn-1-ol is CC(C)(C)c1cc(C(C)(C)C)cc(C(C#CC#Cc2c(F)cc(C#CCCCCO)cc2F)(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.
What is the InChIKey of 6-[3,5-difluoro-4-[5,5,5-tris(3,5-ditert-butylphenyl)penta-1,3-diynyl]phenyl]hex-5-yn-1-ol?
The InChIKey is AWCYSNPUHARGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H74F2O/c1-53(2,3)41-31-42(54(4,5)6)35-47(34-41)59(48-36-43(55(7,8)9)32-44(37-48)56(10,11)12,49-38-45(57(13,14)15)33-46(39-49)58(16,17)18)27-23-22-26-50-51(60)29-40(30-52(50)61)25-21-19-20-24-28-62/h29-39,62H,19-20,24,28H2,1-18H3.
What are the key properties of 6-[3,5-difluoro-4-[5,5,5-tris(3,5-ditert-butylphenyl)penta-1,3-diynyl]phenyl]hex-5-yn-1-ol?
6-[3,5-difluoro-4-[5,5,5-tris(3,5-ditert-butylphenyl)penta-1,3-diynyl]phenyl]hex-5-yn-1-ol has a molecular weight of 837.24 g/mol, XLogP of 14.65, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-difluoro-4-[5,5,5-tris(3,5-ditert-butylphenyl)penta-1,3-diynyl]phenyl]hex-5-yn-1-ol is sourced from PubChem (CID 46850148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).