CID 169424704

C32H32B2O4 — CID 169424704

IUPAC—
SMILESC.C.O=C1CC(c2ccccc2)Oc2ccccc21.O=C1c2ccccc2OCC1c1ccccc1.[B].[B]
InChIInChI=1S/2C15H12O2.2CH4.2B/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14;16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11;;;;/h1-9,15H,10H2;1-9,13H,10H2;2*1H4;;
InChIKeyURYTVFWTUOKLGH-UHFFFAOYSA-N
MW502.23 g/mol
LogP6.95
Rot. Bonds2

About CID 169424704

CID 169424704 (PubChem CID 169424704) has the molecular formula C32H32B2O4 and a molecular weight of 502.23 g/mol.

Molecular Properties

Compound NameCID 169424704
PubChem CID169424704
Molecular FormulaC32H32B2O4
Molecular Weight502.23 g/mol
Exact Mass502.25
IUPAC Name—
SMILESC.C.O=C1CC(c2ccccc2)Oc2ccccc21.O=C1c2ccccc2OCC1c1ccccc1.[B].[B]
InChIInChI=1S/2C15H12O2.2CH4.2B/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14;16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11;;;;/h1-9,15H,10H2;1-9,13H,10H2;2*1H4;;
InChIKeyURYTVFWTUOKLGH-UHFFFAOYSA-N
XLogP6.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.23
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 169424704?
The IUPAC name of CID 169424704 (CID 169424704) is not available.
What is the SMILES notation for CID 169424704?
The canonical SMILES for CID 169424704 is C.C.O=C1CC(c2ccccc2)Oc2ccccc21.O=C1c2ccccc2OCC1c1ccccc1.[B].[B].
What is the InChIKey of CID 169424704?
The InChIKey is URYTVFWTUOKLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H12O2.2CH4.2B/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14;16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11;;;;/h1-9,15H,10H2;1-9,13H,10H2;2*1H4;;.
What are the key properties of CID 169424704?
CID 169424704 has a molecular weight of 502.23 g/mol, XLogP of 6.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169424704 is sourced from PubChem (CID 169424704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).