CID 171093935

C19H10B3ClF3N7O — CID 171093935

IUPAC—
SMILES[B]C([B])([B])n1nc(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c(C(F)(F)F)c1-c1ccccc1
InChIInChI=1S/C19H10B3ClF3N7O/c20-19(21,22)32-15(10-4-2-1-3-5-10)13(18(24,25)26)14(31-32)17(34)30-11-8-12(23)16(27-9-11)33-28-6-7-29-33/h1-9H,(H,30,34)
InChIKeyQVSSYIXZHSOKIZ-UHFFFAOYSA-N
MW477.22 g/mol
LogP2.52
Rot. Bonds5

About CID 171093935

CID 171093935 (PubChem CID 171093935) has the molecular formula C19H10B3ClF3N7O and a molecular weight of 477.22 g/mol.

Molecular Properties

Compound NameCID 171093935
PubChem CID171093935
Molecular FormulaC19H10B3ClF3N7O
Molecular Weight477.22 g/mol
Exact Mass477.09
IUPAC Name—
SMILES[B]C([B])([B])n1nc(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c(C(F)(F)F)c1-c1ccccc1
InChIInChI=1S/C19H10B3ClF3N7O/c20-19(21,22)32-15(10-4-2-1-3-5-10)13(18(24,25)26)14(31-32)17(34)30-11-8-12(23)16(27-9-11)33-28-6-7-29-33/h1-9H,(H,30,34)
InChIKeyQVSSYIXZHSOKIZ-UHFFFAOYSA-N
XLogP2.52
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.22
LogP ≤ 52.52
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 171093935?
The IUPAC name of CID 171093935 (CID 171093935) is not available.
What is the SMILES notation for CID 171093935?
The canonical SMILES for CID 171093935 is [B]C([B])([B])n1nc(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c(C(F)(F)F)c1-c1ccccc1.
What is the InChIKey of CID 171093935?
The InChIKey is QVSSYIXZHSOKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10B3ClF3N7O/c20-19(21,22)32-15(10-4-2-1-3-5-10)13(18(24,25)26)14(31-32)17(34)30-11-8-12(23)16(27-9-11)33-28-6-7-29-33/h1-9H,(H,30,34).
What are the key properties of CID 171093935?
CID 171093935 has a molecular weight of 477.22 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171093935 is sourced from PubChem (CID 171093935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).