CID 131878530

C12H22Br8MgO8P2 — CID 131878530

IUPAC—
SMILESO=P(O)(OCC(Br)CBr)OCC(Br)CBr.O=P(O)(OCC(Br)CBr)OCC(Br)CBr.[Mg]
InChIInChI=1S/2C6H11Br4O4P.Mg/c2*7-1-5(9)3-13-15(11,12)14-4-6(10)2-8;/h2*5-6H,1-4H2,(H,11,12);
InChIKeyWWQDKLDPEVUXQV-UHFFFAOYSA-N
MW1019.78 g/mol
LogP6.49
Rot. Bonds16

About CID 131878530

CID 131878530 (PubChem CID 131878530) has the molecular formula C12H22Br8MgO8P2 and a molecular weight of 1019.78 g/mol.

Molecular Properties

Compound NameCID 131878530
PubChem CID131878530
Molecular FormulaC12H22Br8MgO8P2
Molecular Weight1019.78 g/mol
Exact Mass1011.41
IUPAC Name—
SMILESO=P(O)(OCC(Br)CBr)OCC(Br)CBr.O=P(O)(OCC(Br)CBr)OCC(Br)CBr.[Mg]
InChIInChI=1S/2C6H11Br4O4P.Mg/c2*7-1-5(9)3-13-15(11,12)14-4-6(10)2-8;/h2*5-6H,1-4H2,(H,11,12);
InChIKeyWWQDKLDPEVUXQV-UHFFFAOYSA-N
XLogP6.49
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.78
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

azane;2,3-dibromopropyl propan-2-yl hydrogen phosphate
CID 173449510
tris[(2R)-2,3-dibromopropyl] phosphate
CID 76964191
bis[(2R)-2,3-dibromopropyl] [(2S)-2,3-dibromopropyl] phosphate
CID 76964192
[(2R)-2,3-dibromopropyl] bis[(2S)-2,3-dibromopropyl] phosphate
CID 25021510
sodium 2,3-dibromopropyl hydrogen phosphate
CID 23705153
2,3-dibromopropoxy(2,3-dibromopropyl)phosphinic acid
CID 88814489
magnesium 2,3-dibromopropyl hydrogen phosphate
CID 21124047
1,2-dibromo-3-[1,2-dibromoethyl(2,3-dibromopropoxy)phosphoryl]oxypropane
CID 54507285
bis(2,3,3-trifluoropropyl) hydrogen phosphate
CID 159316002
[(2R,5S)-5,6-dibromo-2,3-dichloro-3-[(2S)-2,3-dibromopropyl]hexyl] dihydrogen phosphate
CID 129370864
CID 175855975
CID 175855975
2,3-dibromopropyl hydrogen sulfate
CID 3015809

Frequently Asked Questions

What is the IUPAC name of CID 131878530?
The IUPAC name of CID 131878530 (CID 131878530) is not available.
What is the SMILES notation for CID 131878530?
The canonical SMILES for CID 131878530 is O=P(O)(OCC(Br)CBr)OCC(Br)CBr.O=P(O)(OCC(Br)CBr)OCC(Br)CBr.[Mg].
What is the InChIKey of CID 131878530?
The InChIKey is WWQDKLDPEVUXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H11Br4O4P.Mg/c2*7-1-5(9)3-13-15(11,12)14-4-6(10)2-8;/h2*5-6H,1-4H2,(H,11,12);.
What are the key properties of CID 131878530?
CID 131878530 has a molecular weight of 1019.78 g/mol, XLogP of 6.49, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131878530 is sourced from PubChem (CID 131878530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).