CID 158186874

C39H32BBr4Cl4N10NaO5PS — CID 158186874

IUPAC—
SMILESBrP(Br)Br.CCOC(=O)c1cn2cc(Cl)ccc2n1.Cc1cc(=O)[nH]c(SCc2cn3cc(Cl)ccc3n2)n1.Clc1ccc2nc(CBr)cn2c1.O=C(O)c1cn2cc(Cl)ccc2n1.[B].[H-].[Na+]
InChIInChI=1S/C13H11ClN4OS.C10H9ClN2O2.C8H6BrClN2.C8H5ClN2O2.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;9-5-1-2-7-10-6(8(12)13)4-11(7)3-5;;1-4(2)3;;/h2-6H,7H2,1H3,(H,15,17,19);3-6H,2H2,1H3;1-2,4-5H,3H2;1-4H,(H,12,13);;;;/q;;;;;;+1;-1
InChIKeyGCZMQYLWRFZLJZ-UHFFFAOYSA-N
MW1279.02 g/mol
LogP9.54
Rot. Bonds7

About CID 158186874

CID 158186874 (PubChem CID 158186874) has the molecular formula C39H32BBr4Cl4N10NaO5PS and a molecular weight of 1279.02 g/mol.

Molecular Properties

Compound NameCID 158186874
PubChem CID158186874
Molecular FormulaC39H32BBr4Cl4N10NaO5PS
Molecular Weight1279.02 g/mol
Exact Mass1272.75
IUPAC Name—
SMILESBrP(Br)Br.CCOC(=O)c1cn2cc(Cl)ccc2n1.Cc1cc(=O)[nH]c(SCc2cn3cc(Cl)ccc3n2)n1.Clc1ccc2nc(CBr)cn2c1.O=C(O)c1cn2cc(Cl)ccc2n1.[B].[H-].[Na+]
InChIInChI=1S/C13H11ClN4OS.C10H9ClN2O2.C8H6BrClN2.C8H5ClN2O2.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;9-5-1-2-7-10-6(8(12)13)4-11(7)3-5;;1-4(2)3;;/h2-6H,7H2,1H3,(H,15,17,19);3-6H,2H2,1H3;1-2,4-5H,3H2;1-4H,(H,12,13);;;;/q;;;;;;+1;-1
InChIKeyGCZMQYLWRFZLJZ-UHFFFAOYSA-N
XLogP9.54
TPSA178.55 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001279.02
LogP ≤ 59.54
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 158186874?
The IUPAC name of CID 158186874 (CID 158186874) is not available.
What is the SMILES notation for CID 158186874?
The canonical SMILES for CID 158186874 is BrP(Br)Br.CCOC(=O)c1cn2cc(Cl)ccc2n1.Cc1cc(=O)[nH]c(SCc2cn3cc(Cl)ccc3n2)n1.Clc1ccc2nc(CBr)cn2c1.O=C(O)c1cn2cc(Cl)ccc2n1.[B].[H-].[Na+].
What is the InChIKey of CID 158186874?
The InChIKey is GCZMQYLWRFZLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4OS.C10H9ClN2O2.C8H6BrClN2.C8H5ClN2O2.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;9-5-1-2-7-10-6(8(12)13)4-11(7)3-5;;1-4(2)3;;/h2-6H,7H2,1H3,(H,15,17,19);3-6H,2H2,1H3;1-2,4-5H,3H2;1-4H,(H,12,13);;;;/q;;;;;;+1;-1.
What are the key properties of CID 158186874?
CID 158186874 has a molecular weight of 1279.02 g/mol, XLogP of 9.54, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158186874 is sourced from PubChem (CID 158186874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).