CID 170642864

C16H13B2F2N7S — CID 170642864

IUPAC—
SMILES[B]C([B])(S)Cc1nc(N)nn2ccc(-c3ccc4nnn(CC(F)F)c4c3)c12
InChIInChI=1S/C16H13B2F2N7S/c17-16(18,28)6-11-14-9(3-4-26(14)24-15(21)22-11)8-1-2-10-12(5-8)27(25-23-10)7-13(19)20/h1-5,13,28H,6-7H2,(H2,21,24)
InChIKeyUSUHRQGGNIVEKX-UHFFFAOYSA-N
MW395.02 g/mol
LogP1.45
Rot. Bonds5

About CID 170642864

CID 170642864 (PubChem CID 170642864) has the molecular formula C16H13B2F2N7S and a molecular weight of 395.02 g/mol.

Molecular Properties

Compound NameCID 170642864
PubChem CID170642864
Molecular FormulaC16H13B2F2N7S
Molecular Weight395.02 g/mol
Exact Mass395.11
IUPAC Name—
SMILES[B]C([B])(S)Cc1nc(N)nn2ccc(-c3ccc4nnn(CC(F)F)c4c3)c12
InChIInChI=1S/C16H13B2F2N7S/c17-16(18,28)6-11-14-9(3-4-26(14)24-15(21)22-11)8-1-2-10-12(5-8)27(25-23-10)7-13(19)20/h1-5,13,28H,6-7H2,(H2,21,24)
InChIKeyUSUHRQGGNIVEKX-UHFFFAOYSA-N
XLogP1.45
TPSA86.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.02
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 170642864?
The IUPAC name of CID 170642864 (CID 170642864) is not available.
What is the SMILES notation for CID 170642864?
The canonical SMILES for CID 170642864 is [B]C([B])(S)Cc1nc(N)nn2ccc(-c3ccc4nnn(CC(F)F)c4c3)c12.
What is the InChIKey of CID 170642864?
The InChIKey is USUHRQGGNIVEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13B2F2N7S/c17-16(18,28)6-11-14-9(3-4-26(14)24-15(21)22-11)8-1-2-10-12(5-8)27(25-23-10)7-13(19)20/h1-5,13,28H,6-7H2,(H2,21,24).
What are the key properties of CID 170642864?
CID 170642864 has a molecular weight of 395.02 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170642864 is sourced from PubChem (CID 170642864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).