1,2,5,6,9,10-hexamethylpyrene

C22H22 — CID 59510050

IUPAC1,2,5,6,9,10-hexamethylpyrene
SMILESCc1cc2cc(C)c3c(C)ccc4c(C)c(C)c(c1C)c2c43
InChIInChI=1S/C22H22/c1-11-7-8-18-15(5)16(6)20-14(4)12(2)9-17-10-13(3)19(11)22(18)21(17)20/h7-10H,1-6H3
InChIKeyVSNZDTAKUMFAGT-UHFFFAOYSA-N
MW286.42 g/mol
LogP6.43
Rot. Bonds

About 1,2,5,6,9,10-hexamethylpyrene

1,2,5,6,9,10-hexamethylpyrene (PubChem CID 59510050) has the molecular formula C22H22 and a molecular weight of 286.42 g/mol. Its IUPAC name is 1,2,5,6,9,10-hexamethylpyrene.

Molecular Properties

Compound Name1,2,5,6,9,10-hexamethylpyrene
PubChem CID59510050
Molecular FormulaC22H22
Molecular Weight286.42 g/mol
Exact Mass286.17
IUPAC Name1,2,5,6,9,10-hexamethylpyrene
SMILESCc1cc2cc(C)c3c(C)ccc4c(C)c(C)c(c1C)c2c43
InChIInChI=1S/C22H22/c1-11-7-8-18-15(5)16(6)20-14(4)12(2)9-17-10-13(3)19(11)22(18)21(17)20/h7-10H,1-6H3
InChIKeyVSNZDTAKUMFAGT-UHFFFAOYSA-N
XLogP6.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.42
LogP ≤ 56.43
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

1,4,5,6,10-pentamethylpyrene
CID 59510037
1,2,3,4,5,6,8-heptamethylpyrene
CID 59510141
1,2,3,4,5,6,7,9,10-nonamethylpyrene
CID 59510092
1,2,3,4,5,6,8,9-octamethylpyrene
CID 59510094
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
1,2-dimethylpyrene;ethane
CID 143986089
1,5,6,7-tetramethylphenanthren-2-ol
CID 102469383
1,4,5,8-tetramethylphenanthrene
CID 14619660
3,4-dimethylperylene
CID 20583839
3,4,9,10-tetramethyl-1-(2-methylphenyl)perylene
CID 162477578
9,10-difluoro-1,2,7,8-tetramethylphenanthrene
CID 132606777
1,3,4-trimethylphenanthrene
CID 53421592

Frequently Asked Questions

What is the IUPAC name of 1,2,5,6,9,10-hexamethylpyrene?
The IUPAC name of 1,2,5,6,9,10-hexamethylpyrene (CID 59510050) is 1,2,5,6,9,10-hexamethylpyrene.
What is the SMILES notation for 1,2,5,6,9,10-hexamethylpyrene?
The canonical SMILES for 1,2,5,6,9,10-hexamethylpyrene is Cc1cc2cc(C)c3c(C)ccc4c(C)c(C)c(c1C)c2c43.
What is the InChIKey of 1,2,5,6,9,10-hexamethylpyrene?
The InChIKey is VSNZDTAKUMFAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22/c1-11-7-8-18-15(5)16(6)20-14(4)12(2)9-17-10-13(3)19(11)22(18)21(17)20/h7-10H,1-6H3.
What are the key properties of 1,2,5,6,9,10-hexamethylpyrene?
1,2,5,6,9,10-hexamethylpyrene has a molecular weight of 286.42 g/mol, XLogP of 6.43, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5,6,9,10-hexamethylpyrene is sourced from PubChem (CID 59510050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).