CID 159842557

C35H28B2BrO5 — CID 159842557

IUPAC—
SMILESBrc1ccc2ccc3cccc4ccc1c2c34.COB(OC)OC.O[B]Oc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C16H10BO2.C16H9Br.C3H9BO3/c18-17-19-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;1-5-4(6-2)7-3/h1-9,18H;1-9H;1-3H3
InChIKeyQXFGAOGJEKMINB-UHFFFAOYSA-N
MW630.13 g/mol
LogP8.75
Rot. Bonds5

About CID 159842557

CID 159842557 (PubChem CID 159842557) has the molecular formula C35H28B2BrO5 and a molecular weight of 630.13 g/mol.

Molecular Properties

Compound NameCID 159842557
PubChem CID159842557
Molecular FormulaC35H28B2BrO5
Molecular Weight630.13 g/mol
Exact Mass629.13
IUPAC Name—
SMILESBrc1ccc2ccc3cccc4ccc1c2c34.COB(OC)OC.O[B]Oc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C16H10BO2.C16H9Br.C3H9BO3/c18-17-19-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;1-5-4(6-2)7-3/h1-9,18H;1-9H;1-3H3
InChIKeyQXFGAOGJEKMINB-UHFFFAOYSA-N
XLogP8.75
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.13
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159842557?
The IUPAC name of CID 159842557 (CID 159842557) is not available.
What is the SMILES notation for CID 159842557?
The canonical SMILES for CID 159842557 is Brc1ccc2ccc3cccc4ccc1c2c34.COB(OC)OC.O[B]Oc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of CID 159842557?
The InChIKey is QXFGAOGJEKMINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BO2.C16H9Br.C3H9BO3/c18-17-19-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;1-5-4(6-2)7-3/h1-9,18H;1-9H;1-3H3.
What are the key properties of CID 159842557?
CID 159842557 has a molecular weight of 630.13 g/mol, XLogP of 8.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159842557 is sourced from PubChem (CID 159842557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).