CID 87795890

C25H22AsN6O2S — CID 87795890

IUPAC—
SMILESCc1cccc(-c2nc3ccccn3c2-c2ccnc([As]CCc3ccc(S(N)(=O)=O)cc3)n2)n1
InChIInChI=1S/C25H22AsN6O2S/c1-17-5-4-6-20(29-17)23-24(32-16-3-2-7-22(32)31-23)21-13-15-28-25(30-21)26-14-12-18-8-10-19(11-9-18)35(27,33)34/h2-11,13,15-16H,12,14H2,1H3,(H2,27,33,34)
InChIKeyXPQUPJGSNRZZHM-UHFFFAOYSA-N
MW545.48 g/mol
LogP2.80
Rot. Bonds7

About CID 87795890

CID 87795890 (PubChem CID 87795890) has the molecular formula C25H22AsN6O2S and a molecular weight of 545.48 g/mol.

Molecular Properties

Compound NameCID 87795890
PubChem CID87795890
Molecular FormulaC25H22AsN6O2S
Molecular Weight545.48 g/mol
Exact Mass545.07
IUPAC Name—
SMILESCc1cccc(-c2nc3ccccn3c2-c2ccnc([As]CCc3ccc(S(N)(=O)=O)cc3)n2)n1
InChIInChI=1S/C25H22AsN6O2S/c1-17-5-4-6-20(29-17)23-24(32-16-3-2-7-22(32)31-23)21-13-15-28-25(30-21)26-14-12-18-8-10-19(11-9-18)35(27,33)34/h2-11,13,15-16H,12,14H2,1H3,(H2,27,33,34)
InChIKeyXPQUPJGSNRZZHM-UHFFFAOYSA-N
XLogP2.80
TPSA116.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.48
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87795890?
The IUPAC name of CID 87795890 (CID 87795890) is not available.
What is the SMILES notation for CID 87795890?
The canonical SMILES for CID 87795890 is Cc1cccc(-c2nc3ccccn3c2-c2ccnc([As]CCc3ccc(S(N)(=O)=O)cc3)n2)n1.
What is the InChIKey of CID 87795890?
The InChIKey is XPQUPJGSNRZZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22AsN6O2S/c1-17-5-4-6-20(29-17)23-24(32-16-3-2-7-22(32)31-23)21-13-15-28-25(30-21)26-14-12-18-8-10-19(11-9-18)35(27,33)34/h2-11,13,15-16H,12,14H2,1H3,(H2,27,33,34).
What are the key properties of CID 87795890?
CID 87795890 has a molecular weight of 545.48 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87795890 is sourced from PubChem (CID 87795890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).