1-hexylbenzo[a]pyrene

C26H24 — CID 139846085

IUPAC1-hexylbenzo[a]pyrene
SMILESCCCCCCc1ccc2ccc3cc4ccccc4c4ccc1c2c34
InChIInChI=1S/C26H24/c1-2-3-4-5-8-18-11-12-19-13-14-21-17-20-9-6-7-10-22(20)24-16-15-23(18)25(19)26(21)24/h6-7,9-17H,2-5,8H2,1H3
InChIKeyNGZPIKNLFUALJR-UHFFFAOYSA-N
MW336.48 g/mol
LogP7.86
Rot. Bonds5

About 1-hexylbenzo[a]pyrene

1-hexylbenzo[a]pyrene (PubChem CID 139846085) has the molecular formula C26H24 and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-hexylbenzo[a]pyrene.

Molecular Properties

Compound Name1-hexylbenzo[a]pyrene
PubChem CID139846085
Molecular FormulaC26H24
Molecular Weight336.48 g/mol
Exact Mass336.19
IUPAC Name1-hexylbenzo[a]pyrene
SMILESCCCCCCc1ccc2ccc3cc4ccccc4c4ccc1c2c34
InChIInChI=1S/C26H24/c1-2-3-4-5-8-18-11-12-19-13-14-21-17-20-9-6-7-10-22(20)24-16-15-23(18)25(19)26(21)24/h6-7,9-17H,2-5,8H2,1H3
InChIKeyNGZPIKNLFUALJR-UHFFFAOYSA-N
XLogP7.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 57.86
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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-hexadecylpyrene
CID 12966317
1,6-dioctadecylpyrene
CID 59510038
1-(7-pyren-1-ylheptyl)pyrene
CID 71394703
1-(22-pyren-1-yldocosyl)pyrene
CID 71394694
1-tetradecylnaphthalene
CID 14402128
9-hexylpyren-1-amine
CID 87887470
2-hexylpyren-1-amine
CID 87887526
8-butylbenzo[e]pyrene
CID 150037437
1-dodecylpentacene
CID 141370235
1-heptyl-4-[3-(4-heptylnaphthalen-1-yl)propyl]naphthalene
CID 157140020
heptane;phenanthrene
CID 157482146
1,2-didecylnaphthalene
CID 22410831

Frequently Asked Questions

What is the IUPAC name of 1-hexylbenzo[a]pyrene?
The IUPAC name of 1-hexylbenzo[a]pyrene (CID 139846085) is 1-hexylbenzo[a]pyrene.
What is the SMILES notation for 1-hexylbenzo[a]pyrene?
The canonical SMILES for 1-hexylbenzo[a]pyrene is CCCCCCc1ccc2ccc3cc4ccccc4c4ccc1c2c34.
What is the InChIKey of 1-hexylbenzo[a]pyrene?
The InChIKey is NGZPIKNLFUALJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24/c1-2-3-4-5-8-18-11-12-19-13-14-21-17-20-9-6-7-10-22(20)24-16-15-23(18)25(19)26(21)24/h6-7,9-17H,2-5,8H2,1H3.
What are the key properties of 1-hexylbenzo[a]pyrene?
1-hexylbenzo[a]pyrene has a molecular weight of 336.48 g/mol, XLogP of 7.86, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylbenzo[a]pyrene is sourced from PubChem (CID 139846085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).