CID 159581860

C53H49BBrIN6NaO7S3 — CID 159581860

IUPAC—
SMILESBrCc1cccs1.C.CO.I.O=Cc1ccc(-c2n[nH]c3ccccc23)o1.O=Cc1ccc(-c2nn(Cc3cccs3)c3ccccc23)o1.OCc1ccc(-c2nn(Cc3cccs3)c3ccccc23)o1.[B].[H-].[Na+]
InChIInChI=1S/C17H14N2O2S.C17H12N2O2S.C12H8N2O2.C5H5BrS.CH4O.CH4.B.HI.Na.H/c2*20-11-12-7-8-16(21-12)17-14-5-1-2-6-15(14)19(18-17)10-13-4-3-9-22-13;15-7-8-5-6-11(16-8)12-9-3-1-2-4-10(9)13-14-12;6-4-5-2-1-3-7-5;1-2;;;;;/h1-9,20H,10-11H2;1-9,11H,10H2;1-7H,(H,13,14);1-3H,4H2;2H,1H3;1H4;;1H;;/q;;;;;;;;+1;-1
InChIKeyZLSWZMHKUSYAIX-UHFFFAOYSA-N
MW1218.82 g/mol
LogP10.99
Rot. Bonds11

About CID 159581860

CID 159581860 (PubChem CID 159581860) has the molecular formula C53H49BBrIN6NaO7S3 and a molecular weight of 1218.82 g/mol.

Molecular Properties

Compound NameCID 159581860
PubChem CID159581860
Molecular FormulaC53H49BBrIN6NaO7S3
Molecular Weight1218.82 g/mol
Exact Mass1217.10
IUPAC Name—
SMILESBrCc1cccs1.C.CO.I.O=Cc1ccc(-c2n[nH]c3ccccc23)o1.O=Cc1ccc(-c2nn(Cc3cccs3)c3ccccc23)o1.OCc1ccc(-c2nn(Cc3cccs3)c3ccccc23)o1.[B].[H-].[Na+]
InChIInChI=1S/C17H14N2O2S.C17H12N2O2S.C12H8N2O2.C5H5BrS.CH4O.CH4.B.HI.Na.H/c2*20-11-12-7-8-16(21-12)17-14-5-1-2-6-15(14)19(18-17)10-13-4-3-9-22-13;15-7-8-5-6-11(16-8)12-9-3-1-2-4-10(9)13-14-12;6-4-5-2-1-3-7-5;1-2;;;;;/h1-9,20H,10-11H2;1-9,11H,10H2;1-7H,(H,13,14);1-3H,4H2;2H,1H3;1H4;;1H;;/q;;;;;;;;+1;-1
InChIKeyZLSWZMHKUSYAIX-UHFFFAOYSA-N
XLogP10.99
TPSA178.34 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001218.82
LogP ≤ 510.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159581860?
The IUPAC name of CID 159581860 (CID 159581860) is not available.
What is the SMILES notation for CID 159581860?
The canonical SMILES for CID 159581860 is BrCc1cccs1.C.CO.I.O=Cc1ccc(-c2n[nH]c3ccccc23)o1.O=Cc1ccc(-c2nn(Cc3cccs3)c3ccccc23)o1.OCc1ccc(-c2nn(Cc3cccs3)c3ccccc23)o1.[B].[H-].[Na+].
What is the InChIKey of CID 159581860?
The InChIKey is ZLSWZMHKUSYAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S.C17H12N2O2S.C12H8N2O2.C5H5BrS.CH4O.CH4.B.HI.Na.H/c2*20-11-12-7-8-16(21-12)17-14-5-1-2-6-15(14)19(18-17)10-13-4-3-9-22-13;15-7-8-5-6-11(16-8)12-9-3-1-2-4-10(9)13-14-12;6-4-5-2-1-3-7-5;1-2;;;;;/h1-9,20H,10-11H2;1-9,11H,10H2;1-7H,(H,13,14);1-3H,4H2;2H,1H3;1H4;;1H;;/q;;;;;;;;+1;-1.
What are the key properties of CID 159581860?
CID 159581860 has a molecular weight of 1218.82 g/mol, XLogP of 10.99, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159581860 is sourced from PubChem (CID 159581860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).