1,2,3,4,5,6-hexakis(5,5-dimethylhexa-1,3-diynyl)benzene

C54H54 — CID 15047165

IUPAC1,2,3,4,5,6-hexakis(5,5-dimethylhexa-1,3-diynyl)benzene
SMILESCC(C)(C)C#CC#Cc1c(C#CC#CC(C)(C)C)c(C#CC#CC(C)(C)C)c(C#CC#CC(C)(C)C)c(C#CC#CC(C)(C)C)c1C#CC#CC(C)(C)C
InChIInChI=1S/C54H54/c1-49(2,3)37-25-19-31-43-44(32-20-26-38-50(4,5)6)46(34-22-28-40-52(10,11)12)48(36-24-30-42-54(16,17)18)47(35-23-29-41-53(13,14)15)45(43)33-21-27-39-51(7,8)9/h1-18H3
InChIKeyFJGOANBYPBEMCZ-UHFFFAOYSA-N
MW703.03 g/mol
LogP10.09
Rot. Bonds

About 1,2,3,4,5,6-hexakis(5,5-dimethylhexa-1,3-diynyl)benzene

1,2,3,4,5,6-hexakis(5,5-dimethylhexa-1,3-diynyl)benzene (PubChem CID 15047165) has the molecular formula C54H54 and a molecular weight of 703.03 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexakis(5,5-dimethylhexa-1,3-diynyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5,6-hexakis(5,5-dimethylhexa-1,3-diynyl)benzene
PubChem CID15047165
Molecular FormulaC54H54
Molecular Weight703.03 g/mol
Exact Mass702.42
IUPAC Name1,2,3,4,5,6-hexakis(5,5-dimethylhexa-1,3-diynyl)benzene
SMILESCC(C)(C)C#CC#Cc1c(C#CC#CC(C)(C)C)c(C#CC#CC(C)(C)C)c(C#CC#CC(C)(C)C)c(C#CC#CC(C)(C)C)c1C#CC#CC(C)(C)C
InChIInChI=1S/C54H54/c1-49(2,3)37-25-19-31-43-44(32-20-26-38-50(4,5)6)46(34-22-28-40-52(10,11)12)48(36-24-30-42-54(16,17)18)47(35-23-29-41-53(13,14)15)45(43)33-21-27-39-51(7,8)9/h1-18H3
InChIKeyFJGOANBYPBEMCZ-UHFFFAOYSA-N
XLogP10.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.03
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6-hexakis(5,5-dimethylhexa-1,3-diynyl)benzene?
The IUPAC name of 1,2,3,4,5,6-hexakis(5,5-dimethylhexa-1,3-diynyl)benzene (CID 15047165) is 1,2,3,4,5,6-hexakis(5,5-dimethylhexa-1,3-diynyl)benzene.
What is the SMILES notation for 1,2,3,4,5,6-hexakis(5,5-dimethylhexa-1,3-diynyl)benzene?
The canonical SMILES for 1,2,3,4,5,6-hexakis(5,5-dimethylhexa-1,3-diynyl)benzene is CC(C)(C)C#CC#Cc1c(C#CC#CC(C)(C)C)c(C#CC#CC(C)(C)C)c(C#CC#CC(C)(C)C)c(C#CC#CC(C)(C)C)c1C#CC#CC(C)(C)C.
What is the InChIKey of 1,2,3,4,5,6-hexakis(5,5-dimethylhexa-1,3-diynyl)benzene?
The InChIKey is FJGOANBYPBEMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54/c1-49(2,3)37-25-19-31-43-44(32-20-26-38-50(4,5)6)46(34-22-28-40-52(10,11)12)48(36-24-30-42-54(16,17)18)47(35-23-29-41-53(13,14)15)45(43)33-21-27-39-51(7,8)9/h1-18H3.
What are the key properties of 1,2,3,4,5,6-hexakis(5,5-dimethylhexa-1,3-diynyl)benzene?
1,2,3,4,5,6-hexakis(5,5-dimethylhexa-1,3-diynyl)benzene has a molecular weight of 703.03 g/mol, XLogP of 10.09, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6-hexakis(5,5-dimethylhexa-1,3-diynyl)benzene is sourced from PubChem (CID 15047165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).