CID 158284679

C27H55B3BrNi2O8P3-2 — CID 158284679

IUPAC—
SMILESCPC.[B][C@H]1CC(C)[C@](CC)(CO)O1.[B][C@H]1CC(C)[C@](CO)(CBr)O1.[B][C@H]1CC(OPC)[C@@]2(COP(C)(=O)C2)O1.[CH3-].[CH3-].[Ni].[Ni]
InChIInChI=1S/C8H15BO4P2.C8H15BO2.C7H12BBrO2.C2H7P.2CH3.2Ni/c1-14-13-6-3-7(9)12-8(6)4-11-15(2,10)5-8;1-3-8(5-10)6(2)4-7(9)11-8;1-5-2-6(8)11-7(5,3-9)4-10;1-3-2;;;;/h6-7,14H,3-5H2,1-2H3;6-7,10H,3-5H2,1-2H3;5-6,10H,2-4H2,1H3;3H,1-2H3;2*1H3;;/q;;;;2*-1;;/t6?,7-,8+,15?;6?,7-,8+;5?,6-,7-;;;;;/m111...../s1
InChIKeyGPQLCBALGUGGIS-WAGRYLEESA-N
MW830.38 g/mol
LogP4.35
Rot. Bonds6

About CID 158284679

CID 158284679 (PubChem CID 158284679) has the molecular formula C27H55B3BrNi2O8P3-2 and a molecular weight of 830.38 g/mol.

Molecular Properties

Compound NameCID 158284679
PubChem CID158284679
Molecular FormulaC27H55B3BrNi2O8P3-2
Molecular Weight830.38 g/mol
Exact Mass828.13
IUPAC Name—
SMILESCPC.[B][C@H]1CC(C)[C@](CC)(CO)O1.[B][C@H]1CC(C)[C@](CO)(CBr)O1.[B][C@H]1CC(OPC)[C@@]2(COP(C)(=O)C2)O1.[CH3-].[CH3-].[Ni].[Ni]
InChIInChI=1S/C8H15BO4P2.C8H15BO2.C7H12BBrO2.C2H7P.2CH3.2Ni/c1-14-13-6-3-7(9)12-8(6)4-11-15(2,10)5-8;1-3-8(5-10)6(2)4-7(9)11-8;1-5-2-6(8)11-7(5,3-9)4-10;1-3-2;;;;/h6-7,14H,3-5H2,1-2H3;6-7,10H,3-5H2,1-2H3;5-6,10H,2-4H2,1H3;3H,1-2H3;2*1H3;;/q;;;;2*-1;;/t6?,7-,8+,15?;6?,7-,8+;5?,6-,7-;;;;;/m111...../s1
InChIKeyGPQLCBALGUGGIS-WAGRYLEESA-N
XLogP4.35
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500830.38
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158284679?
The IUPAC name of CID 158284679 (CID 158284679) is not available.
What is the SMILES notation for CID 158284679?
The canonical SMILES for CID 158284679 is CPC.[B][C@H]1CC(C)[C@](CC)(CO)O1.[B][C@H]1CC(C)[C@](CO)(CBr)O1.[B][C@H]1CC(OPC)[C@@]2(COP(C)(=O)C2)O1.[CH3-].[CH3-].[Ni].[Ni].
What is the InChIKey of CID 158284679?
The InChIKey is GPQLCBALGUGGIS-WAGRYLEESA-N. The full InChI is InChI=1S/C8H15BO4P2.C8H15BO2.C7H12BBrO2.C2H7P.2CH3.2Ni/c1-14-13-6-3-7(9)12-8(6)4-11-15(2,10)5-8;1-3-8(5-10)6(2)4-7(9)11-8;1-5-2-6(8)11-7(5,3-9)4-10;1-3-2;;;;/h6-7,14H,3-5H2,1-2H3;6-7,10H,3-5H2,1-2H3;5-6,10H,2-4H2,1H3;3H,1-2H3;2*1H3;;/q;;;;2*-1;;/t6?,7-,8+,15?;6?,7-,8+;5?,6-,7-;;;;;/m111...../s1.
What are the key properties of CID 158284679?
CID 158284679 has a molecular weight of 830.38 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158284679 is sourced from PubChem (CID 158284679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).