CID 163658306

C33H26BBrN6O4PS4 — CID 163658306

IUPAC—
SMILESCc1cn(S(=O)(=O)c2ccccc2)c2nc(-c3nccs3)ccc12.O=S(=O)(c1ccccc1)n1cc(Br)c2ccc(-c3nccs3)nc21.[2H][B]P
InChIInChI=1S/C17H13N3O2S2.C16H10BrN3O2S2.BH3P/c1-12-11-20(24(21,22)13-5-3-2-4-6-13)16-14(12)7-8-15(19-16)17-18-9-10-23-17;17-13-10-20(24(21,22)11-4-2-1-3-5-11)15-12(13)6-7-14(19-15)16-18-8-9-23-16;1-2/h2-11H,1H3;1-10H;1H,2H2/i;;1D
InChIKeyHPRUGEIIXARMFG-PRQZKWGPSA-N
MW821.57 g/mol
LogP7.54
Rot. Bonds6

About CID 163658306

CID 163658306 (PubChem CID 163658306) has the molecular formula C33H26BBrN6O4PS4 and a molecular weight of 821.57 g/mol.

Molecular Properties

Compound NameCID 163658306
PubChem CID163658306
Molecular FormulaC33H26BBrN6O4PS4
Molecular Weight821.57 g/mol
Exact Mass820.00
IUPAC Name—
SMILESCc1cn(S(=O)(=O)c2ccccc2)c2nc(-c3nccs3)ccc12.O=S(=O)(c1ccccc1)n1cc(Br)c2ccc(-c3nccs3)nc21.[2H][B]P
InChIInChI=1S/C17H13N3O2S2.C16H10BrN3O2S2.BH3P/c1-12-11-20(24(21,22)13-5-3-2-4-6-13)16-14(12)7-8-15(19-16)17-18-9-10-23-17;17-13-10-20(24(21,22)11-4-2-1-3-5-11)15-12(13)6-7-14(19-15)16-18-8-9-23-16;1-2/h2-11H,1H3;1-10H;1H,2H2/i;;1D
InChIKeyHPRUGEIIXARMFG-PRQZKWGPSA-N
XLogP7.54
TPSA129.70 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.57
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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 163658306?
The IUPAC name of CID 163658306 (CID 163658306) is not available.
What is the SMILES notation for CID 163658306?
The canonical SMILES for CID 163658306 is Cc1cn(S(=O)(=O)c2ccccc2)c2nc(-c3nccs3)ccc12.O=S(=O)(c1ccccc1)n1cc(Br)c2ccc(-c3nccs3)nc21.[2H][B]P.
What is the InChIKey of CID 163658306?
The InChIKey is HPRUGEIIXARMFG-PRQZKWGPSA-N. The full InChI is InChI=1S/C17H13N3O2S2.C16H10BrN3O2S2.BH3P/c1-12-11-20(24(21,22)13-5-3-2-4-6-13)16-14(12)7-8-15(19-16)17-18-9-10-23-17;17-13-10-20(24(21,22)11-4-2-1-3-5-11)15-12(13)6-7-14(19-15)16-18-8-9-23-16;1-2/h2-11H,1H3;1-10H;1H,2H2/i;;1D.
What are the key properties of CID 163658306?
CID 163658306 has a molecular weight of 821.57 g/mol, XLogP of 7.54, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163658306 is sourced from PubChem (CID 163658306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).