CID 174113155

C17H8B6N4S — CID 174113155

IUPAC—
SMILES[B]C([B])([B])c1cc(-c2sc(N)nc2-c2cccc(C#N)c2)cc(C([B])([B])[B])n1
InChIInChI=1S/C17H8B6N4S/c18-16(19,20)11-5-10(6-12(26-11)17(21,22)23)14-13(27-15(25)28-14)9-3-1-2-8(4-9)7-24/h1-6H,(H2,25,27)
InChIKeyOPFFVBPPQMPZMW-UHFFFAOYSA-N
MW365.22 g/mol
LogP0.56
Rot. Bonds4

About CID 174113155

CID 174113155 (PubChem CID 174113155) has the molecular formula C17H8B6N4S and a molecular weight of 365.22 g/mol.

Molecular Properties

Compound NameCID 174113155
PubChem CID174113155
Molecular FormulaC17H8B6N4S
Molecular Weight365.22 g/mol
Exact Mass366.10
IUPAC Name—
SMILES[B]C([B])([B])c1cc(-c2sc(N)nc2-c2cccc(C#N)c2)cc(C([B])([B])[B])n1
InChIInChI=1S/C17H8B6N4S/c18-16(19,20)11-5-10(6-12(26-11)17(21,22)23)14-13(27-15(25)28-14)9-3-1-2-8(4-9)7-24/h1-6H,(H2,25,27)
InChIKeyOPFFVBPPQMPZMW-UHFFFAOYSA-N
XLogP0.56
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 174113155?
The IUPAC name of CID 174113155 (CID 174113155) is not available.
What is the SMILES notation for CID 174113155?
The canonical SMILES for CID 174113155 is [B]C([B])([B])c1cc(-c2sc(N)nc2-c2cccc(C#N)c2)cc(C([B])([B])[B])n1.
What is the InChIKey of CID 174113155?
The InChIKey is OPFFVBPPQMPZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8B6N4S/c18-16(19,20)11-5-10(6-12(26-11)17(21,22)23)14-13(27-15(25)28-14)9-3-1-2-8(4-9)7-24/h1-6H,(H2,25,27).
What are the key properties of CID 174113155?
CID 174113155 has a molecular weight of 365.22 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174113155 is sourced from PubChem (CID 174113155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).