[(2S)-2-bromo-7-[(6S)-6-bromo-7-phenylheptoxy]heptyl]benzene

C26H36Br2O — CID 98097112

IUPAC[(2S)-2-bromo-7-[(6S)-6-bromo-7-phenylheptoxy]heptyl]benzene
SMILESBr[C@@H](CCCCCOCCCCC[C@H](Br)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H36Br2O/c27-25(21-23-13-5-1-6-14-23)17-9-3-11-19-29-20-12-4-10-18-26(28)22-24-15-7-2-8-16-24/h1-2,5-8,13-16,25-26H,3-4,9-12,17-22H2/t25-,26-/m0/s1
InChIKeyNDUXHEOFXBNAIH-UIOOFZCWSA-N
MW524.38 g/mol
LogP8.14
Rot. Bonds16

About [(2S)-2-bromo-7-[(6S)-6-bromo-7-phenylheptoxy]heptyl]benzene

[(2S)-2-bromo-7-[(6S)-6-bromo-7-phenylheptoxy]heptyl]benzene (PubChem CID 98097112) has the molecular formula C26H36Br2O and a molecular weight of 524.38 g/mol. Its IUPAC name is [(2S)-2-bromo-7-[(6S)-6-bromo-7-phenylheptoxy]heptyl]benzene.

Molecular Properties

Compound Name[(2S)-2-bromo-7-[(6S)-6-bromo-7-phenylheptoxy]heptyl]benzene
PubChem CID98097112
Molecular FormulaC26H36Br2O
Molecular Weight524.38 g/mol
Exact Mass522.11
IUPAC Name[(2S)-2-bromo-7-[(6S)-6-bromo-7-phenylheptoxy]heptyl]benzene
SMILESBr[C@@H](CCCCCOCCCCC[C@H](Br)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H36Br2O/c27-25(21-23-13-5-1-6-14-23)17-9-3-11-19-29-20-12-4-10-18-26(28)22-24-15-7-2-8-16-24/h1-2,5-8,13-16,25-26H,3-4,9-12,17-22H2/t25-,26-/m0/s1
InChIKeyNDUXHEOFXBNAIH-UIOOFZCWSA-N
XLogP8.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.38
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2-bromotridecylbenzene
CID 65427778
8-(8-phenyloctoxy)octylbenzene
CID 56628536
(3-bromo-4-phenylbutyl) carbamate
CID 174694654
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
1,13-bis(phenylmethoxy)tridecan-7-ol
CID 153372660
[2-methoxy-5-(4-methoxy-5-phenylpentoxy)pentyl]benzene
CID 141293337
4-(8-bromooctoxy)butylbenzene
CID 67807190
2-(hydroxymethyl)-2-(13-phenyltridecoxymethyl)propane-1,3-diol
CID 175512316
(6-bromo-5-methylhexoxy)methylbenzene
CID 130588716
2-(7-phenylmethoxyheptyl)propane-1,3-diol
CID 10612787
5,6-dibromohexoxybenzene
CID 91189511
(2S)-15-phenylmethoxypentadecane-1,2-diol
CID 101081021

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-bromo-7-[(6S)-6-bromo-7-phenylheptoxy]heptyl]benzene?
The IUPAC name of [(2S)-2-bromo-7-[(6S)-6-bromo-7-phenylheptoxy]heptyl]benzene (CID 98097112) is [(2S)-2-bromo-7-[(6S)-6-bromo-7-phenylheptoxy]heptyl]benzene.
What is the SMILES notation for [(2S)-2-bromo-7-[(6S)-6-bromo-7-phenylheptoxy]heptyl]benzene?
The canonical SMILES for [(2S)-2-bromo-7-[(6S)-6-bromo-7-phenylheptoxy]heptyl]benzene is Br[C@@H](CCCCCOCCCCC[C@H](Br)Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [(2S)-2-bromo-7-[(6S)-6-bromo-7-phenylheptoxy]heptyl]benzene?
The InChIKey is NDUXHEOFXBNAIH-UIOOFZCWSA-N. The full InChI is InChI=1S/C26H36Br2O/c27-25(21-23-13-5-1-6-14-23)17-9-3-11-19-29-20-12-4-10-18-26(28)22-24-15-7-2-8-16-24/h1-2,5-8,13-16,25-26H,3-4,9-12,17-22H2/t25-,26-/m0/s1.
What are the key properties of [(2S)-2-bromo-7-[(6S)-6-bromo-7-phenylheptoxy]heptyl]benzene?
[(2S)-2-bromo-7-[(6S)-6-bromo-7-phenylheptoxy]heptyl]benzene has a molecular weight of 524.38 g/mol, XLogP of 8.14, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-bromo-7-[(6S)-6-bromo-7-phenylheptoxy]heptyl]benzene is sourced from PubChem (CID 98097112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).