CID 161207264

C37H42BBrCl5N15NaO7S — CID 161207264

IUPAC—
SMILESCO.COC(=O)c1ccc2nccn2n1.COC(CBr)OC.ClCc1ccc2nccn2n1.Clc1ccc2nccn2n1.Nc1ccc(Cl)nn1.O=S(Cl)Cl.OCc1ccc2nccn2n1.[B].[H-].[Na+]
InChIInChI=1S/C8H7N3O2.C7H6ClN3.C7H7N3O.C6H4ClN3.C4H9BrO2.C4H4ClN3.CH4O.B.Cl2OS.Na.H/c1-13-8(12)6-2-3-7-9-4-5-11(7)10-6;8-5-6-1-2-7-9-3-4-11(7)10-6;11-5-6-1-2-7-8-3-4-10(7)9-6;7-5-1-2-6-8-3-4-10(6)9-5;1-6-4(3-5)7-2;5-3-1-2-4(6)8-7-3;1-2;;1-4(2)3;;/h2-5H,1H3;1-4H,5H2;1-4,11H,5H2;1-4H;4H,3H2,1-2H3;1-2H,(H2,6,8);2H,1H3;;;;/q;;;;;;;;;+1;-1
InChIKeyQLEWDHBNGTXMTH-UHFFFAOYSA-N
MW1131.88 g/mol
LogP2.69
Rot. Bonds6

About CID 161207264

CID 161207264 (PubChem CID 161207264) has the molecular formula C37H42BBrCl5N15NaO7S and a molecular weight of 1131.88 g/mol.

Molecular Properties

Compound NameCID 161207264
PubChem CID161207264
Molecular FormulaC37H42BBrCl5N15NaO7S
Molecular Weight1131.88 g/mol
Exact Mass1128.07
IUPAC Name—
SMILESCO.COC(=O)c1ccc2nccn2n1.COC(CBr)OC.ClCc1ccc2nccn2n1.Clc1ccc2nccn2n1.Nc1ccc(Cl)nn1.O=S(Cl)Cl.OCc1ccc2nccn2n1.[B].[H-].[Na+]
InChIInChI=1S/C8H7N3O2.C7H6ClN3.C7H7N3O.C6H4ClN3.C4H9BrO2.C4H4ClN3.CH4O.B.Cl2OS.Na.H/c1-13-8(12)6-2-3-7-9-4-5-11(7)10-6;8-5-6-1-2-7-9-3-4-11(7)10-6;11-5-6-1-2-7-8-3-4-10(7)9-6;7-5-1-2-6-8-3-4-10(6)9-5;1-6-4(3-5)7-2;5-3-1-2-4(6)8-7-3;1-2;;1-4(2)3;;/h2-5H,1H3;1-4H,5H2;1-4,11H,5H2;1-4H;4H,3H2,1-2H3;1-2H,(H2,6,8);2H,1H3;;;;/q;;;;;;;;;+1;-1
InChIKeyQLEWDHBNGTXMTH-UHFFFAOYSA-N
XLogP2.69
TPSA274.85 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001131.88
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161207264?
The IUPAC name of CID 161207264 (CID 161207264) is not available.
What is the SMILES notation for CID 161207264?
The canonical SMILES for CID 161207264 is CO.COC(=O)c1ccc2nccn2n1.COC(CBr)OC.ClCc1ccc2nccn2n1.Clc1ccc2nccn2n1.Nc1ccc(Cl)nn1.O=S(Cl)Cl.OCc1ccc2nccn2n1.[B].[H-].[Na+].
What is the InChIKey of CID 161207264?
The InChIKey is QLEWDHBNGTXMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2.C7H6ClN3.C7H7N3O.C6H4ClN3.C4H9BrO2.C4H4ClN3.CH4O.B.Cl2OS.Na.H/c1-13-8(12)6-2-3-7-9-4-5-11(7)10-6;8-5-6-1-2-7-9-3-4-11(7)10-6;11-5-6-1-2-7-8-3-4-10(7)9-6;7-5-1-2-6-8-3-4-10(6)9-5;1-6-4(3-5)7-2;5-3-1-2-4(6)8-7-3;1-2;;1-4(2)3;;/h2-5H,1H3;1-4H,5H2;1-4,11H,5H2;1-4H;4H,3H2,1-2H3;1-2H,(H2,6,8);2H,1H3;;;;/q;;;;;;;;;+1;-1.
What are the key properties of CID 161207264?
CID 161207264 has a molecular weight of 1131.88 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161207264 is sourced from PubChem (CID 161207264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).