CID 171528801

C18H22B2ClN2O8P — CID 171528801

IUPAC—
SMILESCO.[B]COP1OCc2cccc(OC)c2O1.[B][C@@H]1CCC(n2cc(Cl)c(=O)[nH]c2=O)O1
InChIInChI=1S/C9H10BO4P.C8H8BClN2O3.CH4O/c1-11-8-4-2-3-7-5-12-15(13-6-10)14-9(7)8;9-5-1-2-6(15-5)12-3-4(10)7(13)11-8(12)14;1-2/h2-4H,5-6H2,1H3;3,5-6H,1-2H2,(H,11,13,14);2H,1H3/t;5-,6?;/m.0./s1
InChIKeyDEWVGJBIQRNLQH-YPSMMESTSA-N
MW482.43 g/mol
LogP1.58
Rot. Bonds4

About CID 171528801

CID 171528801 (PubChem CID 171528801) has the molecular formula C18H22B2ClN2O8P and a molecular weight of 482.43 g/mol.

Molecular Properties

Compound NameCID 171528801
PubChem CID171528801
Molecular FormulaC18H22B2ClN2O8P
Molecular Weight482.43 g/mol
Exact Mass482.10
IUPAC Name—
SMILESCO.[B]COP1OCc2cccc(OC)c2O1.[B][C@@H]1CCC(n2cc(Cl)c(=O)[nH]c2=O)O1
InChIInChI=1S/C9H10BO4P.C8H8BClN2O3.CH4O/c1-11-8-4-2-3-7-5-12-15(13-6-10)14-9(7)8;9-5-1-2-6(15-5)12-3-4(10)7(13)11-8(12)14;1-2/h2-4H,5-6H2,1H3;3,5-6H,1-2H2,(H,11,13,14);2H,1H3/t;5-,6?;/m.0./s1
InChIKeyDEWVGJBIQRNLQH-YPSMMESTSA-N
XLogP1.58
TPSA121.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 171528801?
The IUPAC name of CID 171528801 (CID 171528801) is not available.
What is the SMILES notation for CID 171528801?
The canonical SMILES for CID 171528801 is CO.[B]COP1OCc2cccc(OC)c2O1.[B][C@@H]1CCC(n2cc(Cl)c(=O)[nH]c2=O)O1.
What is the InChIKey of CID 171528801?
The InChIKey is DEWVGJBIQRNLQH-YPSMMESTSA-N. The full InChI is InChI=1S/C9H10BO4P.C8H8BClN2O3.CH4O/c1-11-8-4-2-3-7-5-12-15(13-6-10)14-9(7)8;9-5-1-2-6(15-5)12-3-4(10)7(13)11-8(12)14;1-2/h2-4H,5-6H2,1H3;3,5-6H,1-2H2,(H,11,13,14);2H,1H3/t;5-,6?;/m.0./s1.
What are the key properties of CID 171528801?
CID 171528801 has a molecular weight of 482.43 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171528801 is sourced from PubChem (CID 171528801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).