CID 89339872

C17H9B2Br — CID 89339872

IUPAC—
SMILES[B]c1cc(C)c2ccc3c([B])cc(Br)c4ccc1c2c34
InChIInChI=1S/C17H9B2Br/c1-8-6-13(18)10-4-5-12-15(20)7-14(19)11-3-2-9(8)16(10)17(11)12/h2-7H,1H3
InChIKeyLUFQLSMSWMSULW-UHFFFAOYSA-N
MW314.79 g/mol
LogP3.24
Rot. Bonds

About CID 89339872

CID 89339872 (PubChem CID 89339872) has the molecular formula C17H9B2Br and a molecular weight of 314.79 g/mol.

Molecular Properties

Compound NameCID 89339872
PubChem CID89339872
Molecular FormulaC17H9B2Br
Molecular Weight314.79 g/mol
Exact Mass314.01
IUPAC Name—
SMILES[B]c1cc(C)c2ccc3c([B])cc(Br)c4ccc1c2c34
InChIInChI=1S/C17H9B2Br/c1-8-6-13(18)10-4-5-12-15(20)7-14(19)11-3-2-9(8)16(10)17(11)12/h2-7H,1H3
InChIKeyLUFQLSMSWMSULW-UHFFFAOYSA-N
XLogP3.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 89339872?
The IUPAC name of CID 89339872 (CID 89339872) is not available.
What is the SMILES notation for CID 89339872?
The canonical SMILES for CID 89339872 is [B]c1cc(C)c2ccc3c([B])cc(Br)c4ccc1c2c34.
What is the InChIKey of CID 89339872?
The InChIKey is LUFQLSMSWMSULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9B2Br/c1-8-6-13(18)10-4-5-12-15(20)7-14(19)11-3-2-9(8)16(10)17(11)12/h2-7H,1H3.
What are the key properties of CID 89339872?
CID 89339872 has a molecular weight of 314.79 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89339872 is sourced from PubChem (CID 89339872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).