1,4,5,6,10-pentamethylpyrene

C21H20 — CID 59510037

IUPAC1,4,5,6,10-pentamethylpyrene
SMILESCc1c(C)c2c(C)ccc3cc(C)c4c(C)ccc1c4c32
InChIInChI=1S/C21H20/c1-11-7-9-17-14(4)15(5)19-12(2)6-8-16-10-13(3)18(11)21(17)20(16)19/h6-10H,1-5H3
InChIKeyDYUUTRQVOZMFNH-UHFFFAOYSA-N
MW272.39 g/mol
LogP6.13
Rot. Bonds

About 1,4,5,6,10-pentamethylpyrene

1,4,5,6,10-pentamethylpyrene (PubChem CID 59510037) has the molecular formula C21H20 and a molecular weight of 272.39 g/mol. Its IUPAC name is 1,4,5,6,10-pentamethylpyrene.

Molecular Properties

Compound Name1,4,5,6,10-pentamethylpyrene
PubChem CID59510037
Molecular FormulaC21H20
Molecular Weight272.39 g/mol
Exact Mass272.16
IUPAC Name1,4,5,6,10-pentamethylpyrene
SMILESCc1c(C)c2c(C)ccc3cc(C)c4c(C)ccc1c4c32
InChIInChI=1S/C21H20/c1-11-7-9-17-14(4)15(5)19-12(2)6-8-16-10-13(3)18(11)21(17)20(16)19/h6-10H,1-5H3
InChIKeyDYUUTRQVOZMFNH-UHFFFAOYSA-N
XLogP6.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.39
LogP ≤ 56.13
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

1,2,5,6,9,10-hexamethylpyrene
CID 59510050
1,2,3,4,5,6,8-heptamethylpyrene
CID 59510141
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
1,2,3,4,5,6,8,9-octamethylpyrene
CID 59510094
1,2-dimethylpyrene;ethane
CID 143986089
1,5,6,7-tetramethylphenanthren-2-ol
CID 102469383
2,3,4,5,6,7-hexachloro-1-methylpyrene
CID 150804409
1,6-dimethylpyrene-2,7-diol
CID 11129112
1,6-dimethylcoronene;1,4-dimethyltrinaphthylene;2,9-dimethyltrinaphthylene;5,18-dimethyltrinaphthylene
CID 159957602
1-bromo-2,8-dimethylpyrene
CID 175605672
1-propan-2-ylcoronene
CID 140649327
5,18-bis(2,4,6-trimethylphenyl)tetradecacyclo[23.15.1.14,36.06,35.09,34.012,33.014,31.017,30.019,28.022,27.026,39.029,38.032,37.040,42]dotetraconta-1(40),2,4,6(35),7,9(34),10,12,14(31),15,17,19(28),20,22(27),23,25(41),26(39),29,32,36(42),37-henicosaene
CID 162496778

Frequently Asked Questions

What is the IUPAC name of 1,4,5,6,10-pentamethylpyrene?
The IUPAC name of 1,4,5,6,10-pentamethylpyrene (CID 59510037) is 1,4,5,6,10-pentamethylpyrene.
What is the SMILES notation for 1,4,5,6,10-pentamethylpyrene?
The canonical SMILES for 1,4,5,6,10-pentamethylpyrene is Cc1c(C)c2c(C)ccc3cc(C)c4c(C)ccc1c4c32.
What is the InChIKey of 1,4,5,6,10-pentamethylpyrene?
The InChIKey is DYUUTRQVOZMFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20/c1-11-7-9-17-14(4)15(5)19-12(2)6-8-16-10-13(3)18(11)21(17)20(16)19/h6-10H,1-5H3.
What are the key properties of 1,4,5,6,10-pentamethylpyrene?
1,4,5,6,10-pentamethylpyrene has a molecular weight of 272.39 g/mol, XLogP of 6.13, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,6,10-pentamethylpyrene is sourced from PubChem (CID 59510037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).