1-dodecyl-2-naphthalen-2-ylpyrene

C38H40 — CID 174543622

IUPAC1-dodecyl-2-naphthalen-2-ylpyrene
SMILESCCCCCCCCCCCCc1c(-c2ccc3ccccc3c2)cc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C38H40/c1-2-3-4-5-6-7-8-9-10-11-19-34-35-25-24-30-18-14-17-29-21-23-33(38(35)37(29)30)27-36(34)32-22-20-28-15-12-13-16-31(28)26-32/h12-18,20-27H,2-11,19H2,1H3
InChIKeyLFMDLPGJFPFSQR-UHFFFAOYSA-N
MW496.74 g/mol
LogP11.87
Rot. Bonds12

About 1-dodecyl-2-naphthalen-2-ylpyrene

1-dodecyl-2-naphthalen-2-ylpyrene (PubChem CID 174543622) has the molecular formula C38H40 and a molecular weight of 496.74 g/mol. Its IUPAC name is 1-dodecyl-2-naphthalen-2-ylpyrene.

Molecular Properties

Compound Name1-dodecyl-2-naphthalen-2-ylpyrene
PubChem CID174543622
Molecular FormulaC38H40
Molecular Weight496.74 g/mol
Exact Mass496.31
IUPAC Name1-dodecyl-2-naphthalen-2-ylpyrene
SMILESCCCCCCCCCCCCc1c(-c2ccc3ccccc3c2)cc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C38H40/c1-2-3-4-5-6-7-8-9-10-11-19-34-35-25-24-30-18-14-17-29-21-23-33(38(35)37(29)30)27-36(34)32-22-20-28-15-12-13-16-31(28)26-32/h12-18,20-27H,2-11,19H2,1H3
InChIKeyLFMDLPGJFPFSQR-UHFFFAOYSA-N
XLogP11.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.74
LogP ≤ 511.87
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

1,2,3,4-tetraoctylpyrene
CID 149434411
4,5-diheptyl-2,7-dinaphthalen-2-ylthieno[3,2-g][1]benzothiole
CID 68615842
1,2,3,4-tetrakis(4-hexylphenyl)pyrene
CID 165177042
3-(1-dodecyl-2,3-dipyridin-3-ylpyren-4-yl)pyridine
CID 87695237
1-hexadecylpyrene
CID 12966317
1-(2,3,4,5-tetranaphthalen-2-yl-6-pyren-4-ylphenyl)pyrene
CID 59993826
2-hexylpyren-1-amine
CID 87887526
1,2-dihexylnaphtho[2,3-e][1]benzothiole
CID 141119739
5,17-dioctylundecacyclo[22.13.2.17,11.02,20.04,18.06,16.021,38.025,34.027,32.035,39.015,40]tetraconta-1(38),2,4(18),5,7,9,11(40),12,14,16,19,21,23,25,27,29,31,33,35(39),36-icosaene
CID 140650188
4-(7-pyren-4-ylnaphthalen-2-yl)pyrene
CID 59805090
5-bromo-2-octylpyrene
CID 140890961
3-naphthalen-2-yl-9-pyren-2-ylchrysene
CID 140818399

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-2-naphthalen-2-ylpyrene?
The IUPAC name of 1-dodecyl-2-naphthalen-2-ylpyrene (CID 174543622) is 1-dodecyl-2-naphthalen-2-ylpyrene.
What is the SMILES notation for 1-dodecyl-2-naphthalen-2-ylpyrene?
The canonical SMILES for 1-dodecyl-2-naphthalen-2-ylpyrene is CCCCCCCCCCCCc1c(-c2ccc3ccccc3c2)cc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-dodecyl-2-naphthalen-2-ylpyrene?
The InChIKey is LFMDLPGJFPFSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40/c1-2-3-4-5-6-7-8-9-10-11-19-34-35-25-24-30-18-14-17-29-21-23-33(38(35)37(29)30)27-36(34)32-22-20-28-15-12-13-16-31(28)26-32/h12-18,20-27H,2-11,19H2,1H3.
What are the key properties of 1-dodecyl-2-naphthalen-2-ylpyrene?
1-dodecyl-2-naphthalen-2-ylpyrene has a molecular weight of 496.74 g/mol, XLogP of 11.87, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-2-naphthalen-2-ylpyrene is sourced from PubChem (CID 174543622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).