2-bromo-9-dodecylfluoranthene

C28H33Br — CID 69279151

IUPAC2-bromo-9-dodecylfluoranthene
SMILESCCCCCCCCCCCCc1ccc2c(c1)-c1cc(Br)cc3cccc-2c13
InChIInChI=1S/C28H33Br/c1-2-3-4-5-6-7-8-9-10-11-13-21-16-17-24-25-15-12-14-22-19-23(29)20-27(28(22)25)26(24)18-21/h12,14-20H,2-11,13H2,1H3
InChIKeyBTKBEFMSVKCAMP-UHFFFAOYSA-N
MW449.48 g/mol
LogP9.71
Rot. Bonds11

About 2-bromo-9-dodecylfluoranthene

2-bromo-9-dodecylfluoranthene (PubChem CID 69279151) has the molecular formula C28H33Br and a molecular weight of 449.48 g/mol. Its IUPAC name is 2-bromo-9-dodecylfluoranthene.

Molecular Properties

Compound Name2-bromo-9-dodecylfluoranthene
PubChem CID69279151
Molecular FormulaC28H33Br
Molecular Weight449.48 g/mol
Exact Mass448.18
IUPAC Name2-bromo-9-dodecylfluoranthene
SMILESCCCCCCCCCCCCc1ccc2c(c1)-c1cc(Br)cc3cccc-2c13
InChIInChI=1S/C28H33Br/c1-2-3-4-5-6-7-8-9-10-11-13-21-16-17-24-25-15-12-14-22-19-23(29)20-27(28(22)25)26(24)18-21/h12,14-20H,2-11,13H2,1H3
InChIKeyBTKBEFMSVKCAMP-UHFFFAOYSA-N
XLogP9.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.48
LogP ≤ 59.71
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 23657871
6,13-dibromo-2-tetracosylpentacene
CID 162372248
4-bromo-1-[4-bromo-2-(4-hexylphenyl)phenyl]-2-(4-hexylphenyl)benzene
CID 129157265
3-(3-tridecylphenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 59621692
2-octylanthracene
CID 23131226
2-octylanthracene-9,10-dione
CID 141254876
1-bromo-4-octyl-2-(3-octylphenyl)benzene
CID 141358337
1,3-di(tetradecyl)benzene
CID 91053224
2-(5-bromo-2-phenylphenyl)-N,N-bis(4-hexylphenyl)aniline
CID 141426223
6,18-dihexyl-12-selenapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140761132
1-bromo-4-dodecylbenzene
CID 15120506
1-bromo-4-hexadecylbenzene
CID 598602

Frequently Asked Questions

What is the IUPAC name of 2-bromo-9-dodecylfluoranthene?
The IUPAC name of 2-bromo-9-dodecylfluoranthene (CID 69279151) is 2-bromo-9-dodecylfluoranthene.
What is the SMILES notation for 2-bromo-9-dodecylfluoranthene?
The canonical SMILES for 2-bromo-9-dodecylfluoranthene is CCCCCCCCCCCCc1ccc2c(c1)-c1cc(Br)cc3cccc-2c13.
What is the InChIKey of 2-bromo-9-dodecylfluoranthene?
The InChIKey is BTKBEFMSVKCAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Br/c1-2-3-4-5-6-7-8-9-10-11-13-21-16-17-24-25-15-12-14-22-19-23(29)20-27(28(22)25)26(24)18-21/h12,14-20H,2-11,13H2,1H3.
What are the key properties of 2-bromo-9-dodecylfluoranthene?
2-bromo-9-dodecylfluoranthene has a molecular weight of 449.48 g/mol, XLogP of 9.71, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-9-dodecylfluoranthene is sourced from PubChem (CID 69279151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).