CID 158374433

C26H27B2Br2O4 — CID 158374433

IUPAC—
SMILESBrc1ccc(-c2ccc(Br)cc2)cc1.C.C.O[B]Oc1ccc(-c2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C12H11B2O4.C12H8Br2.2CH4/c15-13-18-12-7-3-10(4-8-12)9-1-5-11(6-2-9)14(16)17;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;;/h1-8,15-17H;1-8H;2*1H4
InChIKeyTZYYAUTXRQIYOR-UHFFFAOYSA-N
MW584.93 g/mol
LogP6.09
Rot. Bonds5

About CID 158374433

CID 158374433 (PubChem CID 158374433) has the molecular formula C26H27B2Br2O4 and a molecular weight of 584.93 g/mol.

Molecular Properties

Compound NameCID 158374433
PubChem CID158374433
Molecular FormulaC26H27B2Br2O4
Molecular Weight584.93 g/mol
Exact Mass583.05
IUPAC Name—
SMILESBrc1ccc(-c2ccc(Br)cc2)cc1.C.C.O[B]Oc1ccc(-c2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C12H11B2O4.C12H8Br2.2CH4/c15-13-18-12-7-3-10(4-8-12)9-1-5-11(6-2-9)14(16)17;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;;/h1-8,15-17H;1-8H;2*1H4
InChIKeyTZYYAUTXRQIYOR-UHFFFAOYSA-N
XLogP6.09
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.93
LogP ≤ 56.09
H-Bond Donors ≤ 53
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 158374433?
The IUPAC name of CID 158374433 (CID 158374433) is not available.
What is the SMILES notation for CID 158374433?
The canonical SMILES for CID 158374433 is Brc1ccc(-c2ccc(Br)cc2)cc1.C.C.O[B]Oc1ccc(-c2ccc(B(O)O)cc2)cc1.
What is the InChIKey of CID 158374433?
The InChIKey is TZYYAUTXRQIYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11B2O4.C12H8Br2.2CH4/c15-13-18-12-7-3-10(4-8-12)9-1-5-11(6-2-9)14(16)17;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;;/h1-8,15-17H;1-8H;2*1H4.
What are the key properties of CID 158374433?
CID 158374433 has a molecular weight of 584.93 g/mol, XLogP of 6.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158374433 is sourced from PubChem (CID 158374433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).