CID 155723329

C19H16B4Br2O5 — CID 155723329

IUPAC—
SMILESCC.[B]c1c(B(O)O)c([B])c2oc(CC)c(C(=O)c3cc(Br)c(O)c(Br)c3)c2c1[B]
InChIInChI=1S/C17H10B4Br2O5.C2H6/c1-2-8-9(15(24)5-3-6(22)16(25)7(23)4-5)10-11(18)12(19)14(21(26)27)13(20)17(10)28-8;1-2/h3-4,25-27H,2H2,1H3;1-2H3
InChIKeyJKWQHXNGVLWMGD-UHFFFAOYSA-N
MW527.39 g/mol
LogP0.54
Rot. Bonds4

About CID 155723329

CID 155723329 (PubChem CID 155723329) has the molecular formula C19H16B4Br2O5 and a molecular weight of 527.39 g/mol.

Molecular Properties

Compound NameCID 155723329
PubChem CID155723329
Molecular FormulaC19H16B4Br2O5
Molecular Weight527.39 g/mol
Exact Mass525.97
IUPAC Name—
SMILESCC.[B]c1c(B(O)O)c([B])c2oc(CC)c(C(=O)c3cc(Br)c(O)c(Br)c3)c2c1[B]
InChIInChI=1S/C17H10B4Br2O5.C2H6/c1-2-8-9(15(24)5-3-6(22)16(25)7(23)4-5)10-11(18)12(19)14(21(26)27)13(20)17(10)28-8;1-2/h3-4,25-27H,2H2,1H3;1-2H3
InChIKeyJKWQHXNGVLWMGD-UHFFFAOYSA-N
XLogP0.54
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.39
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 155723329 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 155723329?
The IUPAC name of CID 155723329 (CID 155723329) is not available.
What is the SMILES notation for CID 155723329?
The canonical SMILES for CID 155723329 is CC.[B]c1c(B(O)O)c([B])c2oc(CC)c(C(=O)c3cc(Br)c(O)c(Br)c3)c2c1[B].
What is the InChIKey of CID 155723329?
The InChIKey is JKWQHXNGVLWMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10B4Br2O5.C2H6/c1-2-8-9(15(24)5-3-6(22)16(25)7(23)4-5)10-11(18)12(19)14(21(26)27)13(20)17(10)28-8;1-2/h3-4,25-27H,2H2,1H3;1-2H3.
What are the key properties of CID 155723329?
CID 155723329 has a molecular weight of 527.39 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155723329 is sourced from PubChem (CID 155723329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).