4,9-didodecylpicene

C46H62 — CID 58426566

IUPAC4,9-didodecylpicene
SMILESCCCCCCCCCCCCc1cccc2c1ccc1c2ccc2c3cccc(CCCCCCCCCCCC)c3ccc21
InChIInChI=1S/C46H62/c1-3-5-7-9-11-13-15-17-19-21-25-37-27-23-29-41-39(37)31-33-45-43(41)35-36-44-42-30-24-28-38(40(42)32-34-46(44)45)26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-36H,3-22,25-26H2,1-2H3
InChIKeyYHTSICUTNFFORJ-UHFFFAOYSA-N
MW615.00 g/mol
LogP15.23
Rot. Bonds22

About 4,9-didodecylpicene

4,9-didodecylpicene (PubChem CID 58426566) has the molecular formula C46H62 and a molecular weight of 615.00 g/mol. Its IUPAC name is 4,9-didodecylpicene.

Molecular Properties

Compound Name4,9-didodecylpicene
PubChem CID58426566
Molecular FormulaC46H62
Molecular Weight615.00 g/mol
Exact Mass614.49
IUPAC Name4,9-didodecylpicene
SMILESCCCCCCCCCCCCc1cccc2c1ccc1c2ccc2c3cccc(CCCCCCCCCCCC)c3ccc21
InChIInChI=1S/C46H62/c1-3-5-7-9-11-13-15-17-19-21-25-37-27-23-29-41-39(37)31-33-45-43(41)35-36-44-42-30-24-28-38(40(42)32-34-46(44)45)26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-36H,3-22,25-26H2,1-2H3
InChIKeyYHTSICUTNFFORJ-UHFFFAOYSA-N
XLogP15.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.00
LogP ≤ 515.23
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'}

Analyze 4,9-didodecylpicene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,9-dihexylpicene
CID 58426524
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-didodecylpicene?
The IUPAC name of 4,9-didodecylpicene (CID 58426566) is 4,9-didodecylpicene.
What is the SMILES notation for 4,9-didodecylpicene?
The canonical SMILES for 4,9-didodecylpicene is CCCCCCCCCCCCc1cccc2c1ccc1c2ccc2c3cccc(CCCCCCCCCCCC)c3ccc21.
What is the InChIKey of 4,9-didodecylpicene?
The InChIKey is YHTSICUTNFFORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62/c1-3-5-7-9-11-13-15-17-19-21-25-37-27-23-29-41-39(37)31-33-45-43(41)35-36-44-42-30-24-28-38(40(42)32-34-46(44)45)26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-36H,3-22,25-26H2,1-2H3.
What are the key properties of 4,9-didodecylpicene?
4,9-didodecylpicene has a molecular weight of 615.00 g/mol, XLogP of 15.23, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-didodecylpicene is sourced from PubChem (CID 58426566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).