CID 159280820

C39H34BBr4Cl4N10NaO4PS — CID 159280820

IUPAC—
SMILESBrP(Br)Br.CCOC(=O)c1cn2cc(Cl)ccc2n1.Cc1cc(=O)[nH]c(SCc2cn3cc(Cl)ccc3n2)n1.Clc1ccc2nc(CBr)cn2c1.OCc1cn2cc(Cl)ccc2n1.[B].[H-].[Na+]
InChIInChI=1S/C13H11ClN4OS.C10H9ClN2O2.C8H6BrClN2.C8H7ClN2O.B.Br3P.Na.H/c1-8-4-12(19)17-13(15-8)20-7-10-6-18-5-9(14)2-3-11(18)16-10;1-2-15-10(14)8-6-13-5-7(11)3-4-9(13)12-8;9-3-7-5-12-4-6(10)1-2-8(12)11-7;9-6-1-2-8-10-7(5-12)4-11(8)3-6;;1-4(2)3;;/h2-6H,7H2,1H3,(H,15,17,19);3-6H,2H2,1H3;1-2,4-5H,3H2;1-4,12H,5H2;;;;/q;;;;;;+1;-1
InChIKeyKBXKTGKWVRERBR-UHFFFAOYSA-N
MW1265.04 g/mol
LogP9.33
Rot. Bonds7

About CID 159280820

CID 159280820 (PubChem CID 159280820) has the molecular formula C39H34BBr4Cl4N10NaO4PS and a molecular weight of 1265.04 g/mol.

Molecular Properties

Compound NameCID 159280820
PubChem CID159280820
Molecular FormulaC39H34BBr4Cl4N10NaO4PS
Molecular Weight1265.04 g/mol
Exact Mass1258.77
IUPAC Name—
SMILESBrP(Br)Br.CCOC(=O)c1cn2cc(Cl)ccc2n1.Cc1cc(=O)[nH]c(SCc2cn3cc(Cl)ccc3n2)n1.Clc1ccc2nc(CBr)cn2c1.OCc1cn2cc(Cl)ccc2n1.[B].[H-].[Na+]
InChIInChI=1S/C13H11ClN4OS.C10H9ClN2O2.C8H6BrClN2.C8H7ClN2O.B.Br3P.Na.H/c1-8-4-12(19)17-13(15-8)20-7-10-6-18-5-9(14)2-3-11(18)16-10;1-2-15-10(14)8-6-13-5-7(11)3-4-9(13)12-8;9-3-7-5-12-4-6(10)1-2-8(12)11-7;9-6-1-2-8-10-7(5-12)4-11(8)3-6;;1-4(2)3;;/h2-6H,7H2,1H3,(H,15,17,19);3-6H,2H2,1H3;1-2,4-5H,3H2;1-4,12H,5H2;;;;/q;;;;;;+1;-1
InChIKeyKBXKTGKWVRERBR-UHFFFAOYSA-N
XLogP9.33
TPSA161.48 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001265.04
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159280820?
The IUPAC name of CID 159280820 (CID 159280820) is not available.
What is the SMILES notation for CID 159280820?
The canonical SMILES for CID 159280820 is BrP(Br)Br.CCOC(=O)c1cn2cc(Cl)ccc2n1.Cc1cc(=O)[nH]c(SCc2cn3cc(Cl)ccc3n2)n1.Clc1ccc2nc(CBr)cn2c1.OCc1cn2cc(Cl)ccc2n1.[B].[H-].[Na+].
What is the InChIKey of CID 159280820?
The InChIKey is KBXKTGKWVRERBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4OS.C10H9ClN2O2.C8H6BrClN2.C8H7ClN2O.B.Br3P.Na.H/c1-8-4-12(19)17-13(15-8)20-7-10-6-18-5-9(14)2-3-11(18)16-10;1-2-15-10(14)8-6-13-5-7(11)3-4-9(13)12-8;9-3-7-5-12-4-6(10)1-2-8(12)11-7;9-6-1-2-8-10-7(5-12)4-11(8)3-6;;1-4(2)3;;/h2-6H,7H2,1H3,(H,15,17,19);3-6H,2H2,1H3;1-2,4-5H,3H2;1-4,12H,5H2;;;;/q;;;;;;+1;-1.
What are the key properties of CID 159280820?
CID 159280820 has a molecular weight of 1265.04 g/mol, XLogP of 9.33, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159280820 is sourced from PubChem (CID 159280820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).