CID 159102329

C26H23BCl2IO2 — CID 159102329

IUPAC—
SMILESCc1ccc(-c2ccc(Cl)cc2)cc1.Cc1ccc(I)cc1.O[B]Oc1ccc(Cl)cc1
InChIInChI=1S/C13H11Cl.C7H7I.C6H5BClO2/c1-10-2-4-11(5-3-10)12-6-8-13(14)9-7-12;1-6-2-4-7(8)5-3-6;8-5-1-3-6(4-2-5)10-7-9/h2-9H,1H3;2-5H,1H3;1-4,9H
InChIKeyMQSKFZIBKKGVNV-UHFFFAOYSA-N
MW576.09 g/mol
LogP8.16
Rot. Bonds3

About CID 159102329

CID 159102329 (PubChem CID 159102329) has the molecular formula C26H23BCl2IO2 and a molecular weight of 576.09 g/mol.

Molecular Properties

Compound NameCID 159102329
PubChem CID159102329
Molecular FormulaC26H23BCl2IO2
Molecular Weight576.09 g/mol
Exact Mass575.02
IUPAC Name—
SMILESCc1ccc(-c2ccc(Cl)cc2)cc1.Cc1ccc(I)cc1.O[B]Oc1ccc(Cl)cc1
InChIInChI=1S/C13H11Cl.C7H7I.C6H5BClO2/c1-10-2-4-11(5-3-10)12-6-8-13(14)9-7-12;1-6-2-4-7(8)5-3-6;8-5-1-3-6(4-2-5)10-7-9/h2-9H,1H3;2-5H,1H3;1-4,9H
InChIKeyMQSKFZIBKKGVNV-UHFFFAOYSA-N
XLogP8.16
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.09
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159102329?
The IUPAC name of CID 159102329 (CID 159102329) is not available.
What is the SMILES notation for CID 159102329?
The canonical SMILES for CID 159102329 is Cc1ccc(-c2ccc(Cl)cc2)cc1.Cc1ccc(I)cc1.O[B]Oc1ccc(Cl)cc1.
What is the InChIKey of CID 159102329?
The InChIKey is MQSKFZIBKKGVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl.C7H7I.C6H5BClO2/c1-10-2-4-11(5-3-10)12-6-8-13(14)9-7-12;1-6-2-4-7(8)5-3-6;8-5-1-3-6(4-2-5)10-7-9/h2-9H,1H3;2-5H,1H3;1-4,9H.
What are the key properties of CID 159102329?
CID 159102329 has a molecular weight of 576.09 g/mol, XLogP of 8.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159102329 is sourced from PubChem (CID 159102329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).