CID 163851323

C17H15BI2O5- — CID 163851323

IUPAC—
SMILESCC(I)(C(=O)OCCOC(=O)c1ccc2cc(O)ccc2c1)C1[B][I-]1
InChIInChI=1S/C17H15BI2O5/c1-17(19,15-18-20-15)16(23)25-7-6-24-14(22)12-3-2-11-9-13(21)5-4-10(11)8-12/h2-5,8-9,15,21H,6-7H2,1H3/q-1
InChIKeyCSJSFRDQBCSUNQ-UHFFFAOYSA-N
MW563.92 g/mol
LogP-0.51
Rot. Bonds6

About CID 163851323

CID 163851323 (PubChem CID 163851323) has the molecular formula C17H15BI2O5- and a molecular weight of 563.92 g/mol.

Molecular Properties

Compound NameCID 163851323
PubChem CID163851323
Molecular FormulaC17H15BI2O5-
Molecular Weight563.92 g/mol
Exact Mass563.91
IUPAC Name—
SMILESCC(I)(C(=O)OCCOC(=O)c1ccc2cc(O)ccc2c1)C1[B][I-]1
InChIInChI=1S/C17H15BI2O5/c1-17(19,15-18-20-15)16(23)25-7-6-24-14(22)12-3-2-11-9-13(21)5-4-10(11)8-12/h2-5,8-9,15,21H,6-7H2,1H3/q-1
InChIKeyCSJSFRDQBCSUNQ-UHFFFAOYSA-N
XLogP-0.51
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.92
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 147596452
CID 147596452
octyl 6-hydroxynaphthalene-2-carboxylate
CID 54286697
6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]naphthalene-2,3-dicarboxylic acid
CID 58705002
[(2S)-2-methylbutyl] 6-hydroxynaphthalene-2-carboxylate
CID 54031748
2-hydroxybutyl 6-hydroxynaphthalene-2-carboxylate
CID 59791188
2-O-[2-(6-acetylnaphthalene-2-carbonyl)oxyethyl] 6-O-ethyl naphthalene-2,6-dicarboxylate
CID 67965026
6-(2,2-dimethylbutanoyloxy)hexyl naphthalene-2-carboxylate
CID 130432808
2-piperidin-4-ylpropan-2-yl 6-hydroxynaphthalene-2-carboxylate
CID 155075746
actinium;6-hydroxynaphthalene-2-carboxylic acid
CID 59891781
ethyl 2-(6-hydroxynaphthalen-2-yl)-2-oxoacetate
CID 53231119
bis[[4-(hydroxymethyl)cyclohexyl]methyl] naphthalene-2,6-dicarboxylate
CID 54489538
6-O-propyl 2-O-(2-sulfanylethyl) naphthalene-2,6-dicarboxylate
CID 161312884

Frequently Asked Questions

What is the IUPAC name of CID 163851323?
The IUPAC name of CID 163851323 (CID 163851323) is not available.
What is the SMILES notation for CID 163851323?
The canonical SMILES for CID 163851323 is CC(I)(C(=O)OCCOC(=O)c1ccc2cc(O)ccc2c1)C1[B][I-]1.
What is the InChIKey of CID 163851323?
The InChIKey is CSJSFRDQBCSUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BI2O5/c1-17(19,15-18-20-15)16(23)25-7-6-24-14(22)12-3-2-11-9-13(21)5-4-10(11)8-12/h2-5,8-9,15,21H,6-7H2,1H3/q-1.
What are the key properties of CID 163851323?
CID 163851323 has a molecular weight of 563.92 g/mol, XLogP of -0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163851323 is sourced from PubChem (CID 163851323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).