1,2,3,4,5,6,8-heptamethylpyrene

C23H24 — CID 59510141

IUPAC1,2,3,4,5,6,8-heptamethylpyrene
SMILESCc1c(C)c2ccc3c(C)cc(C)c4c(C)c(C)c(c1C)c2c34
InChIInChI=1S/C23H24/c1-11-10-12(2)20-16(6)17(7)21-15(5)13(3)14(4)19-9-8-18(11)22(20)23(19)21/h8-10H,1-7H3
InChIKeyRQNRUFHYVOLLLP-UHFFFAOYSA-N
MW300.45 g/mol
LogP6.74
Rot. Bonds

About 1,2,3,4,5,6,8-heptamethylpyrene

1,2,3,4,5,6,8-heptamethylpyrene (PubChem CID 59510141) has the molecular formula C23H24 and a molecular weight of 300.45 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptamethylpyrene.

Molecular Properties

Compound Name1,2,3,4,5,6,8-heptamethylpyrene
PubChem CID59510141
Molecular FormulaC23H24
Molecular Weight300.45 g/mol
Exact Mass300.19
IUPAC Name1,2,3,4,5,6,8-heptamethylpyrene
SMILESCc1c(C)c2ccc3c(C)cc(C)c4c(C)c(C)c(c1C)c2c34
InChIInChI=1S/C23H24/c1-11-10-12(2)20-16(6)17(7)21-15(5)13(3)14(4)19-9-8-18(11)22(20)23(19)21/h8-10H,1-7H3
InChIKeyRQNRUFHYVOLLLP-UHFFFAOYSA-N
XLogP6.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.45
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4,5,6,8,9-octamethylpyrene
CID 59510094
1,4,5,6,10-pentamethylpyrene
CID 59510037
1,2,5,6,9,10-hexamethylpyrene
CID 59510050
1,2,3,4,5,6,7,9,10-nonamethylpyrene
CID 59510092
15,21,32,34,36,42-hexamethyltridecacyclo[27.11.1.116,20.02,7.03,28.04,25.05,18.06,11.08,39.012,17.019,24.033,41.035,40]dotetraconta-1(41),2,4,6(11),7,9,12(17),13,15,18,20(42),21,23,25,27,29,31,33,35,37,39-henicosaene
CID 132548286
3,6,8-trimethylpyren-1-ol
CID 154487222
2,6,9,10-tetramethylanthracene;1,2,4,5-tetramethylbenzene;1,2,5,6-tetramethylnaphthalene;1,4,5,8-tetramethylnaphthalene;1,3,6,8-tetramethylpyrene
CID 158776029
1,3,4-trimethylphenanthrene
CID 53421592
1,8-dimethyl-3,6-dimethylidenepyrene
CID 58370643
3,8-dimethylpyrene-1,6-diamine
CID 163838926
6,15-dimethoxy-10,11-dimethyltetracyclo[7.6.2.05,17.012,16]heptadeca-1(15),5,7,9(17),10,12(16),13-heptaene
CID 10924795
1,2,4,6-tetramethylnaphthalene
CID 54387778

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,8-heptamethylpyrene?
The IUPAC name of 1,2,3,4,5,6,8-heptamethylpyrene (CID 59510141) is 1,2,3,4,5,6,8-heptamethylpyrene.
What is the SMILES notation for 1,2,3,4,5,6,8-heptamethylpyrene?
The canonical SMILES for 1,2,3,4,5,6,8-heptamethylpyrene is Cc1c(C)c2ccc3c(C)cc(C)c4c(C)c(C)c(c1C)c2c34.
What is the InChIKey of 1,2,3,4,5,6,8-heptamethylpyrene?
The InChIKey is RQNRUFHYVOLLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24/c1-11-10-12(2)20-16(6)17(7)21-15(5)13(3)14(4)19-9-8-18(11)22(20)23(19)21/h8-10H,1-7H3.
What are the key properties of 1,2,3,4,5,6,8-heptamethylpyrene?
1,2,3,4,5,6,8-heptamethylpyrene has a molecular weight of 300.45 g/mol, XLogP of 6.74, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,8-heptamethylpyrene is sourced from PubChem (CID 59510141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).