1,2-bis(chloromethyl)perylene

C22H14Cl2 — CID 154400811

IUPAC1,2-bis(chloromethyl)perylene
SMILESClCc1cc2cccc3c4cccc5cccc(c(c1CCl)c23)c54
InChIInChI=1S/C22H14Cl2/c23-11-15-10-14-6-3-8-17-16-7-1-4-13-5-2-9-18(20(13)16)22(21(14)17)19(15)12-24/h1-10H,11-12H2
InChIKeyKPIBDXGJBLWEEW-UHFFFAOYSA-N
MW349.26 g/mol
LogP7.21
Rot. Bonds2

About 1,2-bis(chloromethyl)perylene

1,2-bis(chloromethyl)perylene (PubChem CID 154400811) has the molecular formula C22H14Cl2 and a molecular weight of 349.26 g/mol. Its IUPAC name is 1,2-bis(chloromethyl)perylene.

Molecular Properties

Compound Name1,2-bis(chloromethyl)perylene
PubChem CID154400811
Molecular FormulaC22H14Cl2
Molecular Weight349.26 g/mol
Exact Mass348.05
IUPAC Name1,2-bis(chloromethyl)perylene
SMILESClCc1cc2cccc3c4cccc5cccc(c(c1CCl)c23)c54
InChIInChI=1S/C22H14Cl2/c23-11-15-10-14-6-3-8-17-16-7-1-4-13-5-2-9-18(20(13)16)22(21(14)17)19(15)12-24/h1-10H,11-12H2
InChIKeyKPIBDXGJBLWEEW-UHFFFAOYSA-N
XLogP7.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.26
LogP ≤ 57.21
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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(chloromethyl)perylene?
The IUPAC name of 1,2-bis(chloromethyl)perylene (CID 154400811) is 1,2-bis(chloromethyl)perylene.
What is the SMILES notation for 1,2-bis(chloromethyl)perylene?
The canonical SMILES for 1,2-bis(chloromethyl)perylene is ClCc1cc2cccc3c4cccc5cccc(c(c1CCl)c23)c54.
What is the InChIKey of 1,2-bis(chloromethyl)perylene?
The InChIKey is KPIBDXGJBLWEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2/c23-11-15-10-14-6-3-8-17-16-7-1-4-13-5-2-9-18(20(13)16)22(21(14)17)19(15)12-24/h1-10H,11-12H2.
What are the key properties of 1,2-bis(chloromethyl)perylene?
1,2-bis(chloromethyl)perylene has a molecular weight of 349.26 g/mol, XLogP of 7.21, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(chloromethyl)perylene is sourced from PubChem (CID 154400811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).