CID 158629983

C32H18BBr3Cl2F2N5O2S — CID 158629983

IUPAC—
SMILESO=C(Cc1ccc2ncc(Br)cc2n1)c1cc(Cl)ccc1F.O=C(c1cc(Cl)ccc1F)C(Br)c1ccc2ncc(Br)cc2n1.[B]=NS
InChIInChI=1S/C16H8Br2ClFN2O.C16H9BrClFN2O.BHNS/c17-8-5-14-12(21-7-8)3-4-13(22-14)15(18)16(23)10-6-9(19)1-2-11(10)20;17-9-5-15-14(20-8-9)4-2-11(21-15)7-16(22)12-6-10(18)1-3-13(12)19;1-2-3/h1-7,15H;1-6,8H,7H2;3H
InChIKeyXUEBVUGKVSXSQL-UHFFFAOYSA-N
MW896.02 g/mol
LogP10.30
Rot. Bonds6

About CID 158629983

CID 158629983 (PubChem CID 158629983) has the molecular formula C32H18BBr3Cl2F2N5O2S and a molecular weight of 896.02 g/mol.

Molecular Properties

Compound NameCID 158629983
PubChem CID158629983
Molecular FormulaC32H18BBr3Cl2F2N5O2S
Molecular Weight896.02 g/mol
Exact Mass891.82
IUPAC Name—
SMILESO=C(Cc1ccc2ncc(Br)cc2n1)c1cc(Cl)ccc1F.O=C(c1cc(Cl)ccc1F)C(Br)c1ccc2ncc(Br)cc2n1.[B]=NS
InChIInChI=1S/C16H8Br2ClFN2O.C16H9BrClFN2O.BHNS/c17-8-5-14-12(21-7-8)3-4-13(22-14)15(18)16(23)10-6-9(19)1-2-11(10)20;17-9-5-15-14(20-8-9)4-2-11(21-15)7-16(22)12-6-10(18)1-3-13(12)19;1-2-3/h1-7,15H;1-6,8H,7H2;3H
InChIKeyXUEBVUGKVSXSQL-UHFFFAOYSA-N
XLogP10.30
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.02
LogP ≤ 510.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze CID 158629983 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 158629983?
The IUPAC name of CID 158629983 (CID 158629983) is not available.
What is the SMILES notation for CID 158629983?
The canonical SMILES for CID 158629983 is O=C(Cc1ccc2ncc(Br)cc2n1)c1cc(Cl)ccc1F.O=C(c1cc(Cl)ccc1F)C(Br)c1ccc2ncc(Br)cc2n1.[B]=NS.
What is the InChIKey of CID 158629983?
The InChIKey is XUEBVUGKVSXSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Br2ClFN2O.C16H9BrClFN2O.BHNS/c17-8-5-14-12(21-7-8)3-4-13(22-14)15(18)16(23)10-6-9(19)1-2-11(10)20;17-9-5-15-14(20-8-9)4-2-11(21-15)7-16(22)12-6-10(18)1-3-13(12)19;1-2-3/h1-7,15H;1-6,8H,7H2;3H.
What are the key properties of CID 158629983?
CID 158629983 has a molecular weight of 896.02 g/mol, XLogP of 10.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158629983 is sourced from PubChem (CID 158629983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).