tetrakis(hexane);tris(1,2-xylene)

C48H86 — CID 173431292

IUPACtetrakis(hexane);tris(1,2-xylene)
SMILESCCCCCC.CCCCCC.CCCCCC.CCCCCC.Cc1ccccc1C.Cc1ccccc1C.Cc1ccccc1C
InChIInChI=1S/3C8H10.4C6H14/c3*1-7-5-3-4-6-8(7)2;4*1-3-5-6-4-2/h3*3-6H,1-2H3;4*3-6H2,1-2H3
InChIKeyIMQYJMJYDOTRET-UHFFFAOYSA-N
MW663.22 g/mol
LogP17.26
Rot. Bonds12

About tetrakis(hexane);tris(1,2-xylene)

tetrakis(hexane);tris(1,2-xylene) (PubChem CID 173431292) has the molecular formula C48H86 and a molecular weight of 663.22 g/mol. Its IUPAC name is tetrakis(hexane);tris(1,2-xylene).

Molecular Properties

Compound Nametetrakis(hexane);tris(1,2-xylene)
PubChem CID173431292
Molecular FormulaC48H86
Molecular Weight663.22 g/mol
Exact Mass662.67
IUPAC Nametetrakis(hexane);tris(1,2-xylene)
SMILESCCCCCC.CCCCCC.CCCCCC.CCCCCC.Cc1ccccc1C.Cc1ccccc1C.Cc1ccccc1C
InChIInChI=1S/3C8H10.4C6H14/c3*1-7-5-3-4-6-8(7)2;4*1-3-5-6-4-2/h3*3-6H,1-2H3;4*3-6H2,1-2H3
InChIKeyIMQYJMJYDOTRET-UHFFFAOYSA-N
XLogP17.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.22
LogP ≤ 517.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tetrakis(hexane);tris(1,2-xylene)?
The IUPAC name of tetrakis(hexane);tris(1,2-xylene) (CID 173431292) is tetrakis(hexane);tris(1,2-xylene).
What is the SMILES notation for tetrakis(hexane);tris(1,2-xylene)?
The canonical SMILES for tetrakis(hexane);tris(1,2-xylene) is CCCCCC.CCCCCC.CCCCCC.CCCCCC.Cc1ccccc1C.Cc1ccccc1C.Cc1ccccc1C.
What is the InChIKey of tetrakis(hexane);tris(1,2-xylene)?
The InChIKey is IMQYJMJYDOTRET-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H10.4C6H14/c3*1-7-5-3-4-6-8(7)2;4*1-3-5-6-4-2/h3*3-6H,1-2H3;4*3-6H2,1-2H3.
What are the key properties of tetrakis(hexane);tris(1,2-xylene)?
tetrakis(hexane);tris(1,2-xylene) has a molecular weight of 663.22 g/mol, XLogP of 17.26, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(hexane);tris(1,2-xylene) is sourced from PubChem (CID 173431292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).