3,4,9-trimethylperylene

C23H18 — CID 59598979

IUPAC3,4,9-trimethylperylene
SMILESCc1ccc2c3ccc(C)c4c(C)ccc(c5cccc1c52)c43
InChIInChI=1S/C23H18/c1-13-7-10-18-20-12-9-15(3)21-14(2)8-11-19(23(20)21)17-6-4-5-16(13)22(17)18/h4-12H,1-3H3
InChIKeyACLITYCVILYODG-UHFFFAOYSA-N
MW294.40 g/mol
LogP6.66
Rot. Bonds

About 3,4,9-trimethylperylene

3,4,9-trimethylperylene (PubChem CID 59598979) has the molecular formula C23H18 and a molecular weight of 294.40 g/mol. Its IUPAC name is 3,4,9-trimethylperylene.

Molecular Properties

Compound Name3,4,9-trimethylperylene
PubChem CID59598979
Molecular FormulaC23H18
Molecular Weight294.40 g/mol
Exact Mass294.14
IUPAC Name3,4,9-trimethylperylene
SMILESCc1ccc2c3ccc(C)c4c(C)ccc(c5cccc1c52)c43
InChIInChI=1S/C23H18/c1-13-7-10-18-20-12-9-15(3)21-14(2)8-11-19(23(20)21)17-6-4-5-16(13)22(17)18/h4-12H,1-3H3
InChIKeyACLITYCVILYODG-UHFFFAOYSA-N
XLogP6.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.40
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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 3,4,9-trimethylperylene?
The IUPAC name of 3,4,9-trimethylperylene (CID 59598979) is 3,4,9-trimethylperylene.
What is the SMILES notation for 3,4,9-trimethylperylene?
The canonical SMILES for 3,4,9-trimethylperylene is Cc1ccc2c3ccc(C)c4c(C)ccc(c5cccc1c52)c43.
What is the InChIKey of 3,4,9-trimethylperylene?
The InChIKey is ACLITYCVILYODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18/c1-13-7-10-18-20-12-9-15(3)21-14(2)8-11-19(23(20)21)17-6-4-5-16(13)22(17)18/h4-12H,1-3H3.
What are the key properties of 3,4,9-trimethylperylene?
3,4,9-trimethylperylene has a molecular weight of 294.40 g/mol, XLogP of 6.66, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,9-trimethylperylene is sourced from PubChem (CID 59598979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).