1,3,4,6,7,9,10,12-octamethylperylene

C28H28 — CID 20723698

IUPAC1,3,4,6,7,9,10,12-octamethylperylene
SMILESCc1cc(C)c2c3c(C)cc(C)c4c(C)cc(C)c(c5c(C)cc(C)c1c25)c43
InChIInChI=1S/C28H28/c1-13-9-17(5)23-25-19(7)11-15(3)22-16(4)12-20(8)26(28(22)25)24-18(6)10-14(2)21(13)27(23)24/h9-12H,1-8H3
InChIKeyLNIHKKRMGDZBPJ-UHFFFAOYSA-N
MW364.53 g/mol
LogP8.20
Rot. Bonds

About 1,3,4,6,7,9,10,12-octamethylperylene

1,3,4,6,7,9,10,12-octamethylperylene (PubChem CID 20723698) has the molecular formula C28H28 and a molecular weight of 364.53 g/mol. Its IUPAC name is 1,3,4,6,7,9,10,12-octamethylperylene.

Molecular Properties

Compound Name1,3,4,6,7,9,10,12-octamethylperylene
PubChem CID20723698
Molecular FormulaC28H28
Molecular Weight364.53 g/mol
Exact Mass364.22
IUPAC Name1,3,4,6,7,9,10,12-octamethylperylene
SMILESCc1cc(C)c2c3c(C)cc(C)c4c(C)cc(C)c(c5c(C)cc(C)c1c25)c43
InChIInChI=1S/C28H28/c1-13-9-17(5)23-25-19(7)11-15(3)22-16(4)12-20(8)26(28(22)25)24-18(6)10-14(2)21(13)27(23)24/h9-12H,1-8H3
InChIKeyLNIHKKRMGDZBPJ-UHFFFAOYSA-N
XLogP8.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 58.20
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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Related Compounds

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1,2,4,6,8-pentamethylnaphthalene
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CID 57417877
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Frequently Asked Questions

What is the IUPAC name of 1,3,4,6,7,9,10,12-octamethylperylene?
The IUPAC name of 1,3,4,6,7,9,10,12-octamethylperylene (CID 20723698) is 1,3,4,6,7,9,10,12-octamethylperylene.
What is the SMILES notation for 1,3,4,6,7,9,10,12-octamethylperylene?
The canonical SMILES for 1,3,4,6,7,9,10,12-octamethylperylene is Cc1cc(C)c2c3c(C)cc(C)c4c(C)cc(C)c(c5c(C)cc(C)c1c25)c43.
What is the InChIKey of 1,3,4,6,7,9,10,12-octamethylperylene?
The InChIKey is LNIHKKRMGDZBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28/c1-13-9-17(5)23-25-19(7)11-15(3)22-16(4)12-20(8)26(28(22)25)24-18(6)10-14(2)21(13)27(23)24/h9-12H,1-8H3.
What are the key properties of 1,3,4,6,7,9,10,12-octamethylperylene?
1,3,4,6,7,9,10,12-octamethylperylene has a molecular weight of 364.53 g/mol, XLogP of 8.20, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,6,7,9,10,12-octamethylperylene is sourced from PubChem (CID 20723698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).