2,3-dibromo-1,8-dioctylnaphthalene

C26H38Br2 — CID 101389818

IUPAC2,3-dibromo-1,8-dioctylnaphthalene
SMILESCCCCCCCCc1cccc2cc(Br)c(Br)c(CCCCCCCC)c12
InChIInChI=1S/C26H38Br2/c1-3-5-7-9-11-13-16-21-17-15-18-22-20-24(27)26(28)23(25(21)22)19-14-12-10-8-6-4-2/h15,17-18,20H,3-14,16,19H2,1-2H3
InChIKeyWTUAZEQFWSLXGY-UHFFFAOYSA-N
MW510.40 g/mol
LogP10.17
Rot. Bonds14

About 2,3-dibromo-1,8-dioctylnaphthalene

2,3-dibromo-1,8-dioctylnaphthalene (PubChem CID 101389818) has the molecular formula C26H38Br2 and a molecular weight of 510.40 g/mol. Its IUPAC name is 2,3-dibromo-1,8-dioctylnaphthalene.

Molecular Properties

Compound Name2,3-dibromo-1,8-dioctylnaphthalene
PubChem CID101389818
Molecular FormulaC26H38Br2
Molecular Weight510.40 g/mol
Exact Mass508.13
IUPAC Name2,3-dibromo-1,8-dioctylnaphthalene
SMILESCCCCCCCCc1cccc2cc(Br)c(Br)c(CCCCCCCC)c12
InChIInChI=1S/C26H38Br2/c1-3-5-7-9-11-13-16-21-17-15-18-22-20-24(27)26(28)23(25(21)22)19-14-12-10-8-6-4-2/h15,17-18,20H,3-14,16,19H2,1-2H3
InChIKeyWTUAZEQFWSLXGY-UHFFFAOYSA-N
XLogP10.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.40
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1-bromo-4,5-dioctylnaphthalene
CID 174490100
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1,2-dibutyl-3-dodecylbenzene
CID 91050964
1,2,3,4-tetraoctylpyrene
CID 149434411
1-dodecyl-2-pentyl-3-propylbenzene
CID 91255551
2-bromo-3-hexadecylphenol
CID 141212813
1,2-dihexyl-3-methylbenzene
CID 15920121
1-ethyl-2,3-dihexadecylbenzene
CID 154356590
2-butyl-1-octyl-3-propylbenzene
CID 141216645
1-tetradecylnaphthalene
CID 14402128

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-1,8-dioctylnaphthalene?
The IUPAC name of 2,3-dibromo-1,8-dioctylnaphthalene (CID 101389818) is 2,3-dibromo-1,8-dioctylnaphthalene.
What is the SMILES notation for 2,3-dibromo-1,8-dioctylnaphthalene?
The canonical SMILES for 2,3-dibromo-1,8-dioctylnaphthalene is CCCCCCCCc1cccc2cc(Br)c(Br)c(CCCCCCCC)c12.
What is the InChIKey of 2,3-dibromo-1,8-dioctylnaphthalene?
The InChIKey is WTUAZEQFWSLXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38Br2/c1-3-5-7-9-11-13-16-21-17-15-18-22-20-24(27)26(28)23(25(21)22)19-14-12-10-8-6-4-2/h15,17-18,20H,3-14,16,19H2,1-2H3.
What are the key properties of 2,3-dibromo-1,8-dioctylnaphthalene?
2,3-dibromo-1,8-dioctylnaphthalene has a molecular weight of 510.40 g/mol, XLogP of 10.17, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-1,8-dioctylnaphthalene is sourced from PubChem (CID 101389818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).