CID 167591352

C40H29F9N6O6S3 — CID 167591352

IUPAC—
SMILESO=C(O)c1c(-c2ccccc2)nc2sccn12.O=C(OC(=O)C(F)(F)F)C(F)(F)F.O=C(c1c(-c2ccccc2)nc2sccn12)C(F)(F)F.[2H][2H].[H][2H].[H][2H].c1ccc(-c2cn3ccsc3n2)cc1
InChIInChI=1S/C13H7F3N2OS.C12H8N2O2S.C11H8N2S.C4F6O3.3H2/c14-13(15,16)11(19)10-9(8-4-2-1-3-5-8)17-12-18(10)6-7-20-12;15-11(16)10-9(8-4-2-1-3-5-8)13-12-14(10)6-7-17-12;1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10;5-3(6,7)1(11)13-2(12)4(8,9)10;;;/h1-7H;1-7H,(H,15,16);1-8H;;3*1H/i;;;;1+1D;2*1+1
InChIKeyIMATVEKPILCLCB-FPUGMBGCSA-N
MW960.92 g/mol
LogP11.55
Rot. Bonds5

About CID 167591352

CID 167591352 (PubChem CID 167591352) has the molecular formula C40H29F9N6O6S3 and a molecular weight of 960.92 g/mol.

Molecular Properties

Compound NameCID 167591352
PubChem CID167591352
Molecular FormulaC40H29F9N6O6S3
Molecular Weight960.92 g/mol
Exact Mass960.14
IUPAC Name—
SMILESO=C(O)c1c(-c2ccccc2)nc2sccn12.O=C(OC(=O)C(F)(F)F)C(F)(F)F.O=C(c1c(-c2ccccc2)nc2sccn12)C(F)(F)F.[2H][2H].[H][2H].[H][2H].c1ccc(-c2cn3ccsc3n2)cc1
InChIInChI=1S/C13H7F3N2OS.C12H8N2O2S.C11H8N2S.C4F6O3.3H2/c14-13(15,16)11(19)10-9(8-4-2-1-3-5-8)17-12-18(10)6-7-20-12;15-11(16)10-9(8-4-2-1-3-5-8)13-12-14(10)6-7-17-12;1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10;5-3(6,7)1(11)13-2(12)4(8,9)10;;;/h1-7H;1-7H,(H,15,16);1-8H;;3*1H/i;;;;1+1D;2*1+1
InChIKeyIMATVEKPILCLCB-FPUGMBGCSA-N
XLogP11.55
TPSA149.64 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.92
LogP ≤ 511.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167591352?
The IUPAC name of CID 167591352 (CID 167591352) is not available.
What is the SMILES notation for CID 167591352?
The canonical SMILES for CID 167591352 is O=C(O)c1c(-c2ccccc2)nc2sccn12.O=C(OC(=O)C(F)(F)F)C(F)(F)F.O=C(c1c(-c2ccccc2)nc2sccn12)C(F)(F)F.[2H][2H].[H][2H].[H][2H].c1ccc(-c2cn3ccsc3n2)cc1.
What is the InChIKey of CID 167591352?
The InChIKey is IMATVEKPILCLCB-FPUGMBGCSA-N. The full InChI is InChI=1S/C13H7F3N2OS.C12H8N2O2S.C11H8N2S.C4F6O3.3H2/c14-13(15,16)11(19)10-9(8-4-2-1-3-5-8)17-12-18(10)6-7-20-12;15-11(16)10-9(8-4-2-1-3-5-8)13-12-14(10)6-7-17-12;1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10;5-3(6,7)1(11)13-2(12)4(8,9)10;;;/h1-7H;1-7H,(H,15,16);1-8H;;3*1H/i;;;;1+1D;2*1+1.
What are the key properties of CID 167591352?
CID 167591352 has a molecular weight of 960.92 g/mol, XLogP of 11.55, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167591352 is sourced from PubChem (CID 167591352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).