1-ethenyl-9-methylidene-5-pentylphenalene

C21H22 — CID 142982534

IUPAC1-ethenyl-9-methylidene-5-pentylphenalene
SMILESC=Cc1ccc2cc(CCCCC)cc3ccc(=C)c1c23
InChIInChI=1S/C21H22/c1-4-6-7-8-16-13-18-10-9-15(3)20-17(5-2)11-12-19(14-16)21(18)20/h5,9-14H,2-4,6-8H2,1H3
InChIKeyQCWOQYWQBUJGIM-UHFFFAOYSA-N
MW274.41 g/mol
LogP5.50
Rot. Bonds5

About 1-ethenyl-9-methylidene-5-pentylphenalene

1-ethenyl-9-methylidene-5-pentylphenalene (PubChem CID 142982534) has the molecular formula C21H22 and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-ethenyl-9-methylidene-5-pentylphenalene.

Molecular Properties

Compound Name1-ethenyl-9-methylidene-5-pentylphenalene
PubChem CID142982534
Molecular FormulaC21H22
Molecular Weight274.41 g/mol
Exact Mass274.17
IUPAC Name1-ethenyl-9-methylidene-5-pentylphenalene
SMILESC=Cc1ccc2cc(CCCCC)cc3ccc(=C)c1c23
InChIInChI=1S/C21H22/c1-4-6-7-8-16-13-18-10-9-15(3)20-17(5-2)11-12-19(14-16)21(18)20/h5,9-14H,2-4,6-8H2,1H3
InChIKeyQCWOQYWQBUJGIM-UHFFFAOYSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.41
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,7-dipentylpyrene
CID 174968466
2-pentylnaphthalene;prop-1-ene
CID 173098363
1,2-bis(ethenyl)benzene;hexylbenzene
CID 175593213
(2-ethenyl-4,6-dihexylphenyl)-trimethylsilane
CID 11325397
2-but-3-enyl-6-(4-pentylphenyl)naphthalene
CID 139860505
1,3,5-tris-decyl-2-ethenylbenzene
CID 152557926
2-[(E)-henicos-13-enyl]naphthalene
CID 101307743
2-[(E)-docos-6-enyl]naphthalene
CID 101307769
2-[(E)-dodec-5-enyl]naphthalene
CID 101304407
2-ethenyl-1-heptylanthracene
CID 19033824
ethane;2-hexylnaphthalene
CID 142191207
5-bromo-2-octylpyrene
CID 140890961

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-9-methylidene-5-pentylphenalene?
The IUPAC name of 1-ethenyl-9-methylidene-5-pentylphenalene (CID 142982534) is 1-ethenyl-9-methylidene-5-pentylphenalene.
What is the SMILES notation for 1-ethenyl-9-methylidene-5-pentylphenalene?
The canonical SMILES for 1-ethenyl-9-methylidene-5-pentylphenalene is C=Cc1ccc2cc(CCCCC)cc3ccc(=C)c1c23.
What is the InChIKey of 1-ethenyl-9-methylidene-5-pentylphenalene?
The InChIKey is QCWOQYWQBUJGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22/c1-4-6-7-8-16-13-18-10-9-15(3)20-17(5-2)11-12-19(14-16)21(18)20/h5,9-14H,2-4,6-8H2,1H3.
What are the key properties of 1-ethenyl-9-methylidene-5-pentylphenalene?
1-ethenyl-9-methylidene-5-pentylphenalene has a molecular weight of 274.41 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-9-methylidene-5-pentylphenalene is sourced from PubChem (CID 142982534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).