1-bromo-4,5-dioctylnaphthalene

C26H39Br — CID 174490100

IUPAC1-bromo-4,5-dioctylnaphthalene
SMILESCCCCCCCCc1cccc2c(Br)ccc(CCCCCCCC)c12
InChIInChI=1S/C26H39Br/c1-3-5-7-9-11-13-16-22-18-15-19-24-25(27)21-20-23(26(22)24)17-14-12-10-8-6-4-2/h15,18-21H,3-14,16-17H2,1-2H3
InChIKeyRNUDNLKAZVNMRG-UHFFFAOYSA-N
MW431.50 g/mol
LogP9.41
Rot. Bonds14

About 1-bromo-4,5-dioctylnaphthalene

1-bromo-4,5-dioctylnaphthalene (PubChem CID 174490100) has the molecular formula C26H39Br and a molecular weight of 431.50 g/mol. Its IUPAC name is 1-bromo-4,5-dioctylnaphthalene.

Molecular Properties

Compound Name1-bromo-4,5-dioctylnaphthalene
PubChem CID174490100
Molecular FormulaC26H39Br
Molecular Weight431.50 g/mol
Exact Mass430.22
IUPAC Name1-bromo-4,5-dioctylnaphthalene
SMILESCCCCCCCCc1cccc2c(Br)ccc(CCCCCCCC)c12
InChIInChI=1S/C26H39Br/c1-3-5-7-9-11-13-16-22-18-15-19-24-25(27)21-20-23(26(22)24)17-14-12-10-8-6-4-2/h15,18-21H,3-14,16-17H2,1-2H3
InChIKeyRNUDNLKAZVNMRG-UHFFFAOYSA-N
XLogP9.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 59.41
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

4-ethyl-1,5-dipentylnaphthalene
CID 90697444
3-dodecyltridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2,4,6,8(41),9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene
CID 159324779
4,9-dihexylpicene
CID 58426524
4,9-didodecylpicene
CID 58426566
4,5-di(tetradecyl)naphthalene-1-sulfonic acid
CID 101319199
sodium 4,5-didecylnaphthalene-1-sulfonate
CID 101324339
potassium 4,5-di(tetradecyl)naphthalene-1-sulfonate
CID 101322724
potassium 4,5-di(tridecyl)naphthalene-1-sulfonate
CID 101322703
1,2,3-tribromo-4-tetradecylbenzene
CID 22756067
1,2,3-tribromo-4-undecylbenzene
CID 22756063
1-tetradecylnaphthalene
CID 14402128
1-bromo-2-fluoro-3-octylbenzene
CID 155052803

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4,5-dioctylnaphthalene?
The IUPAC name of 1-bromo-4,5-dioctylnaphthalene (CID 174490100) is 1-bromo-4,5-dioctylnaphthalene.
What is the SMILES notation for 1-bromo-4,5-dioctylnaphthalene?
The canonical SMILES for 1-bromo-4,5-dioctylnaphthalene is CCCCCCCCc1cccc2c(Br)ccc(CCCCCCCC)c12.
What is the InChIKey of 1-bromo-4,5-dioctylnaphthalene?
The InChIKey is RNUDNLKAZVNMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39Br/c1-3-5-7-9-11-13-16-22-18-15-19-24-25(27)21-20-23(26(22)24)17-14-12-10-8-6-4-2/h15,18-21H,3-14,16-17H2,1-2H3.
What are the key properties of 1-bromo-4,5-dioctylnaphthalene?
1-bromo-4,5-dioctylnaphthalene has a molecular weight of 431.50 g/mol, XLogP of 9.41, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4,5-dioctylnaphthalene is sourced from PubChem (CID 174490100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).