5-(6-bromohex-1-ynyl)-1,3-difluoro-2-[5,5,5-tris(3,5-ditert-butylphenyl)penta-1,3-diynyl]benzene

C59H73BrF2 — CID 46850149

IUPAC5-(6-bromohex-1-ynyl)-1,3-difluoro-2-[5,5,5-tris(3,5-ditert-butylphenyl)penta-1,3-diynyl]benzene
SMILESCC(C)(C)c1cc(C(C)(C)C)cc(C(C#CC#Cc2c(F)cc(C#CCCCCBr)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/C59H73BrF2/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(61)29-40(30-52(50)62)25-21-19-20-24-28-60/h29-39H,19-20,24,28H2,1-18H3
InChIKeyLBJKRTFBXPGUCY-UHFFFAOYSA-N
MW900.13 g/mol
LogP16.06
Rot. Bonds6

About 5-(6-bromohex-1-ynyl)-1,3-difluoro-2-[5,5,5-tris(3,5-ditert-butylphenyl)penta-1,3-diynyl]benzene

5-(6-bromohex-1-ynyl)-1,3-difluoro-2-[5,5,5-tris(3,5-ditert-butylphenyl)penta-1,3-diynyl]benzene (PubChem CID 46850149) has the molecular formula C59H73BrF2 and a molecular weight of 900.13 g/mol. Its IUPAC name is 5-(6-bromohex-1-ynyl)-1,3-difluoro-2-[5,5,5-tris(3,5-ditert-butylphenyl)penta-1,3-diynyl]benzene.

Molecular Properties

Compound Name5-(6-bromohex-1-ynyl)-1,3-difluoro-2-[5,5,5-tris(3,5-ditert-butylphenyl)penta-1,3-diynyl]benzene
PubChem CID46850149
Molecular FormulaC59H73BrF2
Molecular Weight900.13 g/mol
Exact Mass898.49
IUPAC Name5-(6-bromohex-1-ynyl)-1,3-difluoro-2-[5,5,5-tris(3,5-ditert-butylphenyl)penta-1,3-diynyl]benzene
SMILESCC(C)(C)c1cc(C(C)(C)C)cc(C(C#CC#Cc2c(F)cc(C#CCCCCBr)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/C59H73BrF2/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(61)29-40(30-52(50)62)25-21-19-20-24-28-60/h29-39H,19-20,24,28H2,1-18H3
InChIKeyLBJKRTFBXPGUCY-UHFFFAOYSA-N
XLogP16.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.13
LogP ≤ 516.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 5-(6-bromohex-1-ynyl)-1,3-difluoro-2-[5,5,5-tris(3,5-ditert-butylphenyl)penta-1,3-diynyl]benzene?
The IUPAC name of 5-(6-bromohex-1-ynyl)-1,3-difluoro-2-[5,5,5-tris(3,5-ditert-butylphenyl)penta-1,3-diynyl]benzene (CID 46850149) is 5-(6-bromohex-1-ynyl)-1,3-difluoro-2-[5,5,5-tris(3,5-ditert-butylphenyl)penta-1,3-diynyl]benzene.
What is the SMILES notation for 5-(6-bromohex-1-ynyl)-1,3-difluoro-2-[5,5,5-tris(3,5-ditert-butylphenyl)penta-1,3-diynyl]benzene?
The canonical SMILES for 5-(6-bromohex-1-ynyl)-1,3-difluoro-2-[5,5,5-tris(3,5-ditert-butylphenyl)penta-1,3-diynyl]benzene is CC(C)(C)c1cc(C(C)(C)C)cc(C(C#CC#Cc2c(F)cc(C#CCCCCBr)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 5-(6-bromohex-1-ynyl)-1,3-difluoro-2-[5,5,5-tris(3,5-ditert-butylphenyl)penta-1,3-diynyl]benzene?
The InChIKey is LBJKRTFBXPGUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H73BrF2/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(61)29-40(30-52(50)62)25-21-19-20-24-28-60/h29-39H,19-20,24,28H2,1-18H3.
What are the key properties of 5-(6-bromohex-1-ynyl)-1,3-difluoro-2-[5,5,5-tris(3,5-ditert-butylphenyl)penta-1,3-diynyl]benzene?
5-(6-bromohex-1-ynyl)-1,3-difluoro-2-[5,5,5-tris(3,5-ditert-butylphenyl)penta-1,3-diynyl]benzene has a molecular weight of 900.13 g/mol, XLogP of 16.06, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-bromohex-1-ynyl)-1,3-difluoro-2-[5,5,5-tris(3,5-ditert-butylphenyl)penta-1,3-diynyl]benzene is sourced from PubChem (CID 46850149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).