2-(chloromethyl)triphenylene

C19H13Cl — CID 154200768

IUPAC2-(chloromethyl)triphenylene
SMILESClCc1ccc2c3ccccc3c3ccccc3c2c1
InChIInChI=1S/C19H13Cl/c20-12-13-9-10-18-16-7-2-1-5-14(16)15-6-3-4-8-17(15)19(18)11-13/h1-11H,12H2
InChIKeyPDJXULRZPIJZIK-UHFFFAOYSA-N
MW276.77 g/mol
LogP5.89
Rot. Bonds1

About 2-(chloromethyl)triphenylene

2-(chloromethyl)triphenylene (PubChem CID 154200768) has the molecular formula C19H13Cl and a molecular weight of 276.77 g/mol. Its IUPAC name is 2-(chloromethyl)triphenylene.

Molecular Properties

Compound Name2-(chloromethyl)triphenylene
PubChem CID154200768
Molecular FormulaC19H13Cl
Molecular Weight276.77 g/mol
Exact Mass276.07
IUPAC Name2-(chloromethyl)triphenylene
SMILESClCc1ccc2c3ccccc3c3ccccc3c2c1
InChIInChI=1S/C19H13Cl/c20-12-13-9-10-18-16-7-2-1-5-14(16)15-6-3-4-8-17(15)19(18)11-13/h1-11H,12H2
InChIKeyPDJXULRZPIJZIK-UHFFFAOYSA-N
XLogP5.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.77
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(chloromethyl)triphenylene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(chloromethyl)-9,10-bis(2-phenoxyethoxy)anthracene
CID 139930148
1-[3-(chloromethyl)phenyl]-8-phenylphenanthrene
CID 118041833
2,7-bis(chloromethyl)phenanthrene
CID 139627451
2-(chloromethyl)-9,10-di(heptadecoxy)anthracene
CID 139929989
2-(chloromethyl)-9,10-di(undecoxy)anthracene
CID 139929951
2-methyl-11-propyltriphenylene
CID 163874505
chloromethylbenzene;ruthenium
CID 161305198
chloromethylbenzene;methane
CID 174969037
CID 18435300
CID 18435300
[4-(chloromethyl)-2-(hydroxymethyl)phenyl]methanol
CID 58348907
2-[3-[6,10-bis(3-dibenzofuran-2-ylpropyl)triphenylen-2-yl]propyl]dibenzofuran
CID 59412017
1-(chloromethyl)-4-phenylbenzene
CID 15463

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)triphenylene?
The IUPAC name of 2-(chloromethyl)triphenylene (CID 154200768) is 2-(chloromethyl)triphenylene.
What is the SMILES notation for 2-(chloromethyl)triphenylene?
The canonical SMILES for 2-(chloromethyl)triphenylene is ClCc1ccc2c3ccccc3c3ccccc3c2c1.
What is the InChIKey of 2-(chloromethyl)triphenylene?
The InChIKey is PDJXULRZPIJZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl/c20-12-13-9-10-18-16-7-2-1-5-14(16)15-6-3-4-8-17(15)19(18)11-13/h1-11H,12H2.
What are the key properties of 2-(chloromethyl)triphenylene?
2-(chloromethyl)triphenylene has a molecular weight of 276.77 g/mol, XLogP of 5.89, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)triphenylene is sourced from PubChem (CID 154200768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).