1,1,2,2,3-pentabromododecylbenzene

C18H25Br5 — CID 67852937

IUPAC1,1,2,2,3-pentabromododecylbenzene
SMILESCCCCCCCCCC(Br)C(Br)(Br)C(Br)(Br)c1ccccc1
InChIInChI=1S/C18H25Br5/c1-2-3-4-5-6-7-11-14-16(19)18(22,23)17(20,21)15-12-9-8-10-13-15/h8-10,12-13,16H,2-7,11,14H2,1H3
InChIKeyCRTZMROWOHXYIK-UHFFFAOYSA-N
MW640.92 g/mol
LogP9.02
Rot. Bonds11

About 1,1,2,2,3-pentabromododecylbenzene

1,1,2,2,3-pentabromododecylbenzene (PubChem CID 67852937) has the molecular formula C18H25Br5 and a molecular weight of 640.92 g/mol. Its IUPAC name is 1,1,2,2,3-pentabromododecylbenzene.

Molecular Properties

Compound Name1,1,2,2,3-pentabromododecylbenzene
PubChem CID67852937
Molecular FormulaC18H25Br5
Molecular Weight640.92 g/mol
Exact Mass635.79
IUPAC Name1,1,2,2,3-pentabromododecylbenzene
SMILESCCCCCCCCCC(Br)C(Br)(Br)C(Br)(Br)c1ccccc1
InChIInChI=1S/C18H25Br5/c1-2-3-4-5-6-7-11-14-16(19)18(22,23)17(20,21)15-12-9-8-10-13-15/h8-10,12-13,16H,2-7,11,14H2,1H3
InChIKeyCRTZMROWOHXYIK-UHFFFAOYSA-N
XLogP9.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.92
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3-bromo-2-methylpentadecan-2-yl)oxybenzene
CID 69017842
(2-butyl-1,1-diphenyldecyl)benzene
CID 150177254
(1,1-dimethoxy-2-octyldodecyl)benzene
CID 150569123
2-methyl-2-phenylnonan-3-amine
CID 63420123
(3-ethyl-2-methylnonan-2-yl)benzene
CID 143461703
(1,1-dimethoxy-2-octylundecyl)benzene
CID 151680252
(1R)-1-phenyloctan-1-ol
CID 12794259
tert-butylbenzene;hexane
CID 175254424
(3-methyl-2-phenyloctan-2-yl)benzene
CID 174435866
2-bromotridecylbenzene
CID 65427778
2,2-diphenyloctadecan-3-amine;hydrochloride
CID 173427037
3-ethyl-3-phenyltricosan-4-amine
CID 21316172

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3-pentabromododecylbenzene?
The IUPAC name of 1,1,2,2,3-pentabromododecylbenzene (CID 67852937) is 1,1,2,2,3-pentabromododecylbenzene.
What is the SMILES notation for 1,1,2,2,3-pentabromododecylbenzene?
The canonical SMILES for 1,1,2,2,3-pentabromododecylbenzene is CCCCCCCCCC(Br)C(Br)(Br)C(Br)(Br)c1ccccc1.
What is the InChIKey of 1,1,2,2,3-pentabromododecylbenzene?
The InChIKey is CRTZMROWOHXYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Br5/c1-2-3-4-5-6-7-11-14-16(19)18(22,23)17(20,21)15-12-9-8-10-13-15/h8-10,12-13,16H,2-7,11,14H2,1H3.
What are the key properties of 1,1,2,2,3-pentabromododecylbenzene?
1,1,2,2,3-pentabromododecylbenzene has a molecular weight of 640.92 g/mol, XLogP of 9.02, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3-pentabromododecylbenzene is sourced from PubChem (CID 67852937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).