CID 158460527

C38H43BBr9N8NaO6P — CID 158460527

IUPAC—
SMILESBrCc1cn2c(Br)cccc2n1.BrP(Br)Br.C.C.CCC(=O)CBr.CCOC(=O)c1cn2c(Br)cccc2n1.Nc1cccc(Br)n1.O=C=O.OCc1cn2c(Br)cccc2n1.[B].[H-].[Na+]
InChIInChI=1S/C10H9BrN2O2.C8H6Br2N2.C8H7BrN2O.C5H5BrN2.C4H7BrO.CO2.2CH4.B.Br3P.Na.H/c1-2-15-10(14)7-6-13-8(11)4-3-5-9(13)12-7;9-4-6-5-12-7(10)2-1-3-8(12)11-6;9-7-2-1-3-8-10-6(5-12)4-11(7)8;6-4-2-1-3-5(7)8-4;1-2-4(6)3-5;2-1-3;;;;1-4(2)3;;/h3-6H,2H2,1H3;1-3,5H,4H2;1-4,12H,5H2;1-3H,(H2,7,8);2-3H2,1H3;;2*1H4;;;;/q;;;;;;;;;;+1;-1
InChIKeyHYGICAWZCVZFEE-UHFFFAOYSA-N
MW1491.72 g/mol
LogP10.46
Rot. Bonds6

About CID 158460527

CID 158460527 (PubChem CID 158460527) has the molecular formula C38H43BBr9N8NaO6P and a molecular weight of 1491.72 g/mol.

Molecular Properties

Compound NameCID 158460527
PubChem CID158460527
Molecular FormulaC38H43BBr9N8NaO6P
Molecular Weight1491.72 g/mol
Exact Mass1482.57
IUPAC Name—
SMILESBrCc1cn2c(Br)cccc2n1.BrP(Br)Br.C.C.CCC(=O)CBr.CCOC(=O)c1cn2c(Br)cccc2n1.Nc1cccc(Br)n1.O=C=O.OCc1cn2c(Br)cccc2n1.[B].[H-].[Na+]
InChIInChI=1S/C10H9BrN2O2.C8H6Br2N2.C8H7BrN2O.C5H5BrN2.C4H7BrO.CO2.2CH4.B.Br3P.Na.H/c1-2-15-10(14)7-6-13-8(11)4-3-5-9(13)12-7;9-4-6-5-12-7(10)2-1-3-8(12)11-6;9-7-2-1-3-8-10-6(5-12)4-11(7)8;6-4-2-1-3-5(7)8-4;1-2-4(6)3-5;2-1-3;;;;1-4(2)3;;/h3-6H,2H2,1H3;1-3,5H,4H2;1-4,12H,5H2;1-3H,(H2,7,8);2-3H2,1H3;;2*1H4;;;;/q;;;;;;;;;;+1;-1
InChIKeyHYGICAWZCVZFEE-UHFFFAOYSA-N
XLogP10.46
TPSA188.55 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001491.72
LogP ≤ 510.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze CID 158460527 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 158460527?
The IUPAC name of CID 158460527 (CID 158460527) is not available.
What is the SMILES notation for CID 158460527?
The canonical SMILES for CID 158460527 is BrCc1cn2c(Br)cccc2n1.BrP(Br)Br.C.C.CCC(=O)CBr.CCOC(=O)c1cn2c(Br)cccc2n1.Nc1cccc(Br)n1.O=C=O.OCc1cn2c(Br)cccc2n1.[B].[H-].[Na+].
What is the InChIKey of CID 158460527?
The InChIKey is HYGICAWZCVZFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2.C8H6Br2N2.C8H7BrN2O.C5H5BrN2.C4H7BrO.CO2.2CH4.B.Br3P.Na.H/c1-2-15-10(14)7-6-13-8(11)4-3-5-9(13)12-7;9-4-6-5-12-7(10)2-1-3-8(12)11-6;9-7-2-1-3-8-10-6(5-12)4-11(7)8;6-4-2-1-3-5(7)8-4;1-2-4(6)3-5;2-1-3;;;;1-4(2)3;;/h3-6H,2H2,1H3;1-3,5H,4H2;1-4,12H,5H2;1-3H,(H2,7,8);2-3H2,1H3;;2*1H4;;;;/q;;;;;;;;;;+1;-1.
What are the key properties of CID 158460527?
CID 158460527 has a molecular weight of 1491.72 g/mol, XLogP of 10.46, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158460527 is sourced from PubChem (CID 158460527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).