CID 134982982

C28H27BrO2Ru — CID 134982982

IUPAC—
SMILESCC/C([C]1[CH][CH][CH][CH]1)=C(/c1ccc(O)cc1)c1ccc(OCCBr)cc1.[CH]1[CH][CH][CH][CH]1.[Ru]
InChIInChI=1S/C23H22BrO2.C5H5.Ru/c1-2-22(17-5-3-4-6-17)23(18-7-11-20(25)12-8-18)19-9-13-21(14-10-19)26-16-15-24;1-2-4-5-3-1;/h3-14,25H,2,15-16H2,1H3;1-5H;/b23-22+;;
InChIKeyTUELLZCFBFJSNE-VPMNAVQSSA-N
MW576.50 g/mol
LogP6.80
Rot. Bonds7

About CID 134982982

CID 134982982 (PubChem CID 134982982) has the molecular formula C28H27BrO2Ru and a molecular weight of 576.50 g/mol.

Molecular Properties

Compound NameCID 134982982
PubChem CID134982982
Molecular FormulaC28H27BrO2Ru
Molecular Weight576.50 g/mol
Exact Mass576.02
IUPAC Name—
SMILESCC/C([C]1[CH][CH][CH][CH]1)=C(/c1ccc(O)cc1)c1ccc(OCCBr)cc1.[CH]1[CH][CH][CH][CH]1.[Ru]
InChIInChI=1S/C23H22BrO2.C5H5.Ru/c1-2-22(17-5-3-4-6-17)23(18-7-11-20(25)12-8-18)19-9-13-21(14-10-19)26-16-15-24;1-2-4-5-3-1;/h3-14,25H,2,15-16H2,1H3;1-5H;/b23-22+;;
InChIKeyTUELLZCFBFJSNE-VPMNAVQSSA-N
XLogP6.80
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.50
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134982982?
The IUPAC name of CID 134982982 (CID 134982982) is not available.
What is the SMILES notation for CID 134982982?
The canonical SMILES for CID 134982982 is CC/C([C]1[CH][CH][CH][CH]1)=C(/c1ccc(O)cc1)c1ccc(OCCBr)cc1.[CH]1[CH][CH][CH][CH]1.[Ru].
What is the InChIKey of CID 134982982?
The InChIKey is TUELLZCFBFJSNE-VPMNAVQSSA-N. The full InChI is InChI=1S/C23H22BrO2.C5H5.Ru/c1-2-22(17-5-3-4-6-17)23(18-7-11-20(25)12-8-18)19-9-13-21(14-10-19)26-16-15-24;1-2-4-5-3-1;/h3-14,25H,2,15-16H2,1H3;1-5H;/b23-22+;;.
What are the key properties of CID 134982982?
CID 134982982 has a molecular weight of 576.50 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134982982 is sourced from PubChem (CID 134982982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).