4,9-dihexylpicene

C34H38 — CID 58426524

IUPAC4,9-dihexylpicene
SMILESCCCCCCc1cccc2c1ccc1c2ccc2c3cccc(CCCCCC)c3ccc21
InChIInChI=1S/C34H38/c1-3-5-7-9-13-25-15-11-17-29-27(25)19-21-33-31(29)23-24-32-30-18-12-16-26(14-10-8-6-4-2)28(30)20-22-34(32)33/h11-12,15-24H,3-10,13-14H2,1-2H3
InChIKeyAMYFZQCQAWVQRK-UHFFFAOYSA-N
MW446.68 g/mol
LogP10.55
Rot. Bonds10

About 4,9-dihexylpicene

4,9-dihexylpicene (PubChem CID 58426524) has the molecular formula C34H38 and a molecular weight of 446.68 g/mol. Its IUPAC name is 4,9-dihexylpicene.

Molecular Properties

Compound Name4,9-dihexylpicene
PubChem CID58426524
Molecular FormulaC34H38
Molecular Weight446.68 g/mol
Exact Mass446.30
IUPAC Name4,9-dihexylpicene
SMILESCCCCCCc1cccc2c1ccc1c2ccc2c3cccc(CCCCCC)c3ccc21
InChIInChI=1S/C34H38/c1-3-5-7-9-13-25-15-11-17-29-27(25)19-21-33-31(29)23-24-32-30-18-12-16-26(14-10-8-6-4-2)28(30)20-22-34(32)33/h11-12,15-24H,3-10,13-14H2,1-2H3
InChIKeyAMYFZQCQAWVQRK-UHFFFAOYSA-N
XLogP10.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.68
LogP ≤ 510.55
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

4,9-didodecylpicene
CID 58426566
1-tetradecylnaphthalene
CID 14402128
1-heptyl-4-[3-(4-heptylnaphthalen-1-yl)propyl]naphthalene
CID 157140020
1-hexyl-4-propylnaphthalene
CID 173269452
potassium;hydride;1-octylnaphthalene
CID 173443599
1,2-di(undecyl)benzene
CID 3019479
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104

Frequently Asked Questions

What is the IUPAC name of 4,9-dihexylpicene?
The IUPAC name of 4,9-dihexylpicene (CID 58426524) is 4,9-dihexylpicene.
What is the SMILES notation for 4,9-dihexylpicene?
The canonical SMILES for 4,9-dihexylpicene is CCCCCCc1cccc2c1ccc1c2ccc2c3cccc(CCCCCC)c3ccc21.
What is the InChIKey of 4,9-dihexylpicene?
The InChIKey is AMYFZQCQAWVQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38/c1-3-5-7-9-13-25-15-11-17-29-27(25)19-21-33-31(29)23-24-32-30-18-12-16-26(14-10-8-6-4-2)28(30)20-22-34(32)33/h11-12,15-24H,3-10,13-14H2,1-2H3.
What are the key properties of 4,9-dihexylpicene?
4,9-dihexylpicene has a molecular weight of 446.68 g/mol, XLogP of 10.55, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dihexylpicene is sourced from PubChem (CID 58426524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).