1-hexadecylpyrene

C32H42 — CID 12966317

IUPAC1-hexadecylpyrene
SMILESCCCCCCCCCCCCCCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C32H42/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-20-21-29-23-22-27-18-16-19-28-24-25-30(26)32(29)31(27)28/h16,18-25H,2-15,17H2,1H3
InChIKeyFTUPUKKYVPYKLU-UHFFFAOYSA-N
MW426.69 g/mol
LogP10.61
Rot. Bonds15

About 1-hexadecylpyrene

1-hexadecylpyrene (PubChem CID 12966317) has the molecular formula C32H42 and a molecular weight of 426.69 g/mol. Its IUPAC name is 1-hexadecylpyrene.

Molecular Properties

Compound Name1-hexadecylpyrene
PubChem CID12966317
Molecular FormulaC32H42
Molecular Weight426.69 g/mol
Exact Mass426.33
IUPAC Name1-hexadecylpyrene
SMILESCCCCCCCCCCCCCCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C32H42/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-20-21-29-23-22-27-18-16-19-28-24-25-30(26)32(29)31(27)28/h16,18-25H,2-15,17H2,1H3
InChIKeyFTUPUKKYVPYKLU-UHFFFAOYSA-N
XLogP10.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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1-(7-pyren-1-ylheptyl)pyrene
CID 71394703
1-(22-pyren-1-yldocosyl)pyrene
CID 71394694
1-dodecyl-4-[1-(6-pyren-1-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide
CID 71339043
1-hexylbenzo[a]pyrene
CID 139846085
1-[4-(1-bromodecoxy)butyl]pyrene
CID 59001881
trimethyl(5-pyren-1-ylpentyl)azanium
CID 139253214
3-octylpyren-1-amine
CID 87887098
2-hexylpyren-1-amine
CID 87887526
dimethyl(4-pyren-1-ylbutyl)azanium
CID 169260446
4-pyren-1-yl-N-tetradecylbutanamide
CID 100986528
hexadecyl 4-pyren-1-ylbutanoate
CID 141155430

Frequently Asked Questions

What is the IUPAC name of 1-hexadecylpyrene?
The IUPAC name of 1-hexadecylpyrene (CID 12966317) is 1-hexadecylpyrene.
What is the SMILES notation for 1-hexadecylpyrene?
The canonical SMILES for 1-hexadecylpyrene is CCCCCCCCCCCCCCCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-hexadecylpyrene?
The InChIKey is FTUPUKKYVPYKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-20-21-29-23-22-27-18-16-19-28-24-25-30(26)32(29)31(27)28/h16,18-25H,2-15,17H2,1H3.
What are the key properties of 1-hexadecylpyrene?
1-hexadecylpyrene has a molecular weight of 426.69 g/mol, XLogP of 10.61, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecylpyrene is sourced from PubChem (CID 12966317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).