1-[(3-methylphenyl)methyl]perylene

C28H20 — CID 151879592

IUPAC1-[(3-methylphenyl)methyl]perylene
SMILESCc1cccc(Cc2ccc3cccc4c5cccc6cccc(c2c34)c65)c1
InChIInChI=1S/C28H20/c1-18-6-2-7-19(16-18)17-22-15-14-21-10-4-12-24-23-11-3-8-20-9-5-13-25(26(20)23)28(22)27(21)24/h2-16H,17H2,1H3
InChIKeySOKUPMCIFDOSIB-UHFFFAOYSA-N
MW356.47 g/mol
LogP7.64
Rot. Bonds2

About 1-[(3-methylphenyl)methyl]perylene

1-[(3-methylphenyl)methyl]perylene (PubChem CID 151879592) has the molecular formula C28H20 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]perylene.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]perylene
PubChem CID151879592
Molecular FormulaC28H20
Molecular Weight356.47 g/mol
Exact Mass356.16
IUPAC Name1-[(3-methylphenyl)methyl]perylene
SMILESCc1cccc(Cc2ccc3cccc4c5cccc6cccc(c2c34)c65)c1
InChIInChI=1S/C28H20/c1-18-6-2-7-19(16-18)17-22-15-14-21-10-4-12-24-23-11-3-8-20-9-5-13-25(26(20)23)28(22)27(21)24/h2-16H,17H2,1H3
InChIKeySOKUPMCIFDOSIB-UHFFFAOYSA-N
XLogP7.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.47
LogP ≤ 57.64
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

pyrene;1,3-xylene
CID 174892551
1,2,4-trifluoro-5-[(3-methylphenyl)methyl]benzene
CID 91017435
2-perylen-1-ylacetic acid
CID 161167078
1-(2,2-dimethoxypropyl)perylene
CID 10546066
1-(3,5-dimethylphenyl)perylene
CID 20517158
2-perylen-1-ylacetaldehyde
CID 152750070
1-(2,5-dimethylphenyl)perylene
CID 173065408
8-butylbenzo[e]pyrene
CID 150037437
5-methyl-2-[(3-methylphenyl)methyl]benzonitrile
CID 142157739
undecacyclo[23.13.1.126,30.02,23.03,12.06,11.010,15.013,22.014,19.035,39.034,40]tetraconta-1(38),2,4,6(11),7,9,12,14(19),15,17,20,22,24,26,28,30(40),31,33,35(39),36-icosaene
CID 12771537
5-methylhexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21,23,25-tridecaene
CID 11057003
9-benzylpyren-1-ol
CID 177414953

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]perylene?
The IUPAC name of 1-[(3-methylphenyl)methyl]perylene (CID 151879592) is 1-[(3-methylphenyl)methyl]perylene.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]perylene?
The canonical SMILES for 1-[(3-methylphenyl)methyl]perylene is Cc1cccc(Cc2ccc3cccc4c5cccc6cccc(c2c34)c65)c1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]perylene?
The InChIKey is SOKUPMCIFDOSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20/c1-18-6-2-7-19(16-18)17-22-15-14-21-10-4-12-24-23-11-3-8-20-9-5-13-25(26(20)23)28(22)27(21)24/h2-16H,17H2,1H3.
What are the key properties of 1-[(3-methylphenyl)methyl]perylene?
1-[(3-methylphenyl)methyl]perylene has a molecular weight of 356.47 g/mol, XLogP of 7.64, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]perylene is sourced from PubChem (CID 151879592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).