CID 158919548

C24H42B4O14P2S2 — CID 158919548

IUPAC—
SMILES[B][C@H]1C[C@@H](OC)[C@@H](COP(O)(=S)O[C@@H]2C[C@H]([B])O[C@@H]2COC)O1.[B][C@H]1C[C@@H](OC)[C@@H](COP(O)(=S)O[C@@H]2C[C@H]([B])O[C@@H]2COC)O1
InChIInChI=1S/2C12H21B2O7PS/c2*1-16-5-9-8(4-12(14)19-9)21-22(15,23)18-6-10-7(17-2)3-11(13)20-10/h2*7-12H,3-6H2,1-2H3,(H,15,23)/t2*7-,8-,9-,10-,11-,12-,22?/m11/s1
InChIKeyQYIFUGYCQXZXKJ-XZNMFGJFSA-N
MW723.92 g/mol
LogP-0.33
Rot. Bonds16

About CID 158919548

CID 158919548 (PubChem CID 158919548) has the molecular formula C24H42B4O14P2S2 and a molecular weight of 723.92 g/mol.

Molecular Properties

Compound NameCID 158919548
PubChem CID158919548
Molecular FormulaC24H42B4O14P2S2
Molecular Weight723.92 g/mol
Exact Mass724.19
IUPAC Name—
SMILES[B][C@H]1C[C@@H](OC)[C@@H](COP(O)(=S)O[C@@H]2C[C@H]([B])O[C@@H]2COC)O1.[B][C@H]1C[C@@H](OC)[C@@H](COP(O)(=S)O[C@@H]2C[C@H]([B])O[C@@H]2COC)O1
InChIInChI=1S/2C12H21B2O7PS/c2*1-16-5-9-8(4-12(14)19-9)21-22(15,23)18-6-10-7(17-2)3-11(13)20-10/h2*7-12H,3-6H2,1-2H3,(H,15,23)/t2*7-,8-,9-,10-,11-,12-,22?/m11/s1
InChIKeyQYIFUGYCQXZXKJ-XZNMFGJFSA-N
XLogP-0.33
TPSA151.22 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.92
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'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 158919548?
The IUPAC name of CID 158919548 (CID 158919548) is not available.
What is the SMILES notation for CID 158919548?
The canonical SMILES for CID 158919548 is [B][C@H]1C[C@@H](OC)[C@@H](COP(O)(=S)O[C@@H]2C[C@H]([B])O[C@@H]2COC)O1.[B][C@H]1C[C@@H](OC)[C@@H](COP(O)(=S)O[C@@H]2C[C@H]([B])O[C@@H]2COC)O1.
What is the InChIKey of CID 158919548?
The InChIKey is QYIFUGYCQXZXKJ-XZNMFGJFSA-N. The full InChI is InChI=1S/2C12H21B2O7PS/c2*1-16-5-9-8(4-12(14)19-9)21-22(15,23)18-6-10-7(17-2)3-11(13)20-10/h2*7-12H,3-6H2,1-2H3,(H,15,23)/t2*7-,8-,9-,10-,11-,12-,22?/m11/s1.
What are the key properties of CID 158919548?
CID 158919548 has a molecular weight of 723.92 g/mol, XLogP of -0.33, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158919548 is sourced from PubChem (CID 158919548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).