1-chloro-2,4-dimethylbenzene;1-ethynyl-4-methylbenzene;2-fluoro-1,4-dimethylbenzene;tris(1,4-xylene)

C49H56ClF — CID 159455605

IUPAC1-chloro-2,4-dimethylbenzene;1-ethynyl-4-methylbenzene;2-fluoro-1,4-dimethylbenzene;tris(1,4-xylene)
SMILESC#Cc1ccc(C)cc1.Cc1ccc(C)c(F)c1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(Cl)c(C)c1
InChIInChI=1S/C9H8.C8H9Cl.C8H9F.3C8H10/c1-3-9-6-4-8(2)5-7-9;1-6-3-4-8(9)7(2)5-6;1-6-3-4-7(2)8(9)5-6;3*1-7-3-5-8(2)6-4-7/h1,4-7H,2H3;2*3-5H,1-2H3;3*3-6H,1-2H3
InChIKeyLTXWWXNLOZBROI-UHFFFAOYSA-N
MW699.44 g/mol
LogP14.29
Rot. Bonds

About 1-chloro-2,4-dimethylbenzene;1-ethynyl-4-methylbenzene;2-fluoro-1,4-dimethylbenzene;tris(1,4-xylene)

1-chloro-2,4-dimethylbenzene;1-ethynyl-4-methylbenzene;2-fluoro-1,4-dimethylbenzene;tris(1,4-xylene) (PubChem CID 159455605) has the molecular formula C49H56ClF and a molecular weight of 699.44 g/mol. Its IUPAC name is 1-chloro-2,4-dimethylbenzene;1-ethynyl-4-methylbenzene;2-fluoro-1,4-dimethylbenzene;tris(1,4-xylene).

Molecular Properties

Compound Name1-chloro-2,4-dimethylbenzene;1-ethynyl-4-methylbenzene;2-fluoro-1,4-dimethylbenzene;tris(1,4-xylene)
PubChem CID159455605
Molecular FormulaC49H56ClF
Molecular Weight699.44 g/mol
Exact Mass698.41
IUPAC Name1-chloro-2,4-dimethylbenzene;1-ethynyl-4-methylbenzene;2-fluoro-1,4-dimethylbenzene;tris(1,4-xylene)
SMILESC#Cc1ccc(C)cc1.Cc1ccc(C)c(F)c1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(Cl)c(C)c1
InChIInChI=1S/C9H8.C8H9Cl.C8H9F.3C8H10/c1-3-9-6-4-8(2)5-7-9;1-6-3-4-8(9)7(2)5-6;1-6-3-4-7(2)8(9)5-6;3*1-7-3-5-8(2)6-4-7/h1,4-7H,2H3;2*3-5H,1-2H3;3*3-6H,1-2H3
InChIKeyLTXWWXNLOZBROI-UHFFFAOYSA-N
XLogP14.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.44
LogP ≤ 514.29
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-chloro-2,4-dimethylbenzene;1-ethynyl-4-methylbenzene;2-fluoro-1,4-dimethylbenzene;tris(1,4-xylene)?
The IUPAC name of 1-chloro-2,4-dimethylbenzene;1-ethynyl-4-methylbenzene;2-fluoro-1,4-dimethylbenzene;tris(1,4-xylene) (CID 159455605) is 1-chloro-2,4-dimethylbenzene;1-ethynyl-4-methylbenzene;2-fluoro-1,4-dimethylbenzene;tris(1,4-xylene).
What is the SMILES notation for 1-chloro-2,4-dimethylbenzene;1-ethynyl-4-methylbenzene;2-fluoro-1,4-dimethylbenzene;tris(1,4-xylene)?
The canonical SMILES for 1-chloro-2,4-dimethylbenzene;1-ethynyl-4-methylbenzene;2-fluoro-1,4-dimethylbenzene;tris(1,4-xylene) is C#Cc1ccc(C)cc1.Cc1ccc(C)c(F)c1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(Cl)c(C)c1.
What is the InChIKey of 1-chloro-2,4-dimethylbenzene;1-ethynyl-4-methylbenzene;2-fluoro-1,4-dimethylbenzene;tris(1,4-xylene)?
The InChIKey is LTXWWXNLOZBROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8.C8H9Cl.C8H9F.3C8H10/c1-3-9-6-4-8(2)5-7-9;1-6-3-4-8(9)7(2)5-6;1-6-3-4-7(2)8(9)5-6;3*1-7-3-5-8(2)6-4-7/h1,4-7H,2H3;2*3-5H,1-2H3;3*3-6H,1-2H3.
What are the key properties of 1-chloro-2,4-dimethylbenzene;1-ethynyl-4-methylbenzene;2-fluoro-1,4-dimethylbenzene;tris(1,4-xylene)?
1-chloro-2,4-dimethylbenzene;1-ethynyl-4-methylbenzene;2-fluoro-1,4-dimethylbenzene;tris(1,4-xylene) has a molecular weight of 699.44 g/mol, XLogP of 14.29, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,4-dimethylbenzene;1-ethynyl-4-methylbenzene;2-fluoro-1,4-dimethylbenzene;tris(1,4-xylene) is sourced from PubChem (CID 159455605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).