9,10-dimethylperylene-3-carbonyl chloride

C23H15ClO — CID 59847145

IUPAC9,10-dimethylperylene-3-carbonyl chloride
SMILESCc1ccc2c3cccc4c(C(=O)Cl)ccc(c5ccc(C)c1c25)c43
InChIInChI=1S/C23H15ClO/c1-12-6-8-17-14-4-3-5-15-19(23(24)25)11-10-16(21(14)15)18-9-7-13(2)20(12)22(17)18/h3-11H,1-2H3
InChIKeyGCSPVLZCMAJKTB-UHFFFAOYSA-N
MW342.83 g/mol
LogP6.73
Rot. Bonds1

About 9,10-dimethylperylene-3-carbonyl chloride

9,10-dimethylperylene-3-carbonyl chloride (PubChem CID 59847145) has the molecular formula C23H15ClO and a molecular weight of 342.83 g/mol. Its IUPAC name is 9,10-dimethylperylene-3-carbonyl chloride.

Molecular Properties

Compound Name9,10-dimethylperylene-3-carbonyl chloride
PubChem CID59847145
Molecular FormulaC23H15ClO
Molecular Weight342.83 g/mol
Exact Mass342.08
IUPAC Name9,10-dimethylperylene-3-carbonyl chloride
SMILESCc1ccc2c3cccc4c(C(=O)Cl)ccc(c5ccc(C)c1c25)c43
InChIInChI=1S/C23H15ClO/c1-12-6-8-17-14-4-3-5-15-19(23(24)25)11-10-16(21(14)15)18-9-7-13(2)20(12)22(17)18/h3-11H,1-2H3
InChIKeyGCSPVLZCMAJKTB-UHFFFAOYSA-N
XLogP6.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.83
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_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 9,10-dimethylperylene-3-carbonyl chloride?
The IUPAC name of 9,10-dimethylperylene-3-carbonyl chloride (CID 59847145) is 9,10-dimethylperylene-3-carbonyl chloride.
What is the SMILES notation for 9,10-dimethylperylene-3-carbonyl chloride?
The canonical SMILES for 9,10-dimethylperylene-3-carbonyl chloride is Cc1ccc2c3cccc4c(C(=O)Cl)ccc(c5ccc(C)c1c25)c43.
What is the InChIKey of 9,10-dimethylperylene-3-carbonyl chloride?
The InChIKey is GCSPVLZCMAJKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClO/c1-12-6-8-17-14-4-3-5-15-19(23(24)25)11-10-16(21(14)15)18-9-7-13(2)20(12)22(17)18/h3-11H,1-2H3.
What are the key properties of 9,10-dimethylperylene-3-carbonyl chloride?
9,10-dimethylperylene-3-carbonyl chloride has a molecular weight of 342.83 g/mol, XLogP of 6.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethylperylene-3-carbonyl chloride is sourced from PubChem (CID 59847145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).