CID 177156669

C21H28B3FN6 — CID 177156669

IUPAC—
SMILESCC.CCCF.[B]C([B])([B])Cc1nc(N)nn2ccc(-c3ccc(/N=N/C)c(C)c3)c12
InChIInChI=1S/C16H15B3N6.C3H7F.C2H6/c1-9-7-10(3-4-12(9)23-21-2)11-5-6-25-14(11)13(8-16(17,18)19)22-15(20)24-25;1-2-3-4;1-2/h3-7H,8H2,1-2H3,(H2,20,24);2-3H2,1H3;1-2H3/b23-21+;;
InChIKeyWFCHZOCGUDWLED-GUSGXMBRSA-N
MW415.93 g/mol
LogP4.51
Rot. Bonds5

About CID 177156669

CID 177156669 (PubChem CID 177156669) has the molecular formula C21H28B3FN6 and a molecular weight of 415.93 g/mol.

Molecular Properties

Compound NameCID 177156669
PubChem CID177156669
Molecular FormulaC21H28B3FN6
Molecular Weight415.93 g/mol
Exact Mass416.26
IUPAC Name—
SMILESCC.CCCF.[B]C([B])([B])Cc1nc(N)nn2ccc(-c3ccc(/N=N/C)c(C)c3)c12
InChIInChI=1S/C16H15B3N6.C3H7F.C2H6/c1-9-7-10(3-4-12(9)23-21-2)11-5-6-25-14(11)13(8-16(17,18)19)22-15(20)24-25;1-2-3-4;1-2/h3-7H,8H2,1-2H3,(H2,20,24);2-3H2,1H3;1-2H3/b23-21+;;
InChIKeyWFCHZOCGUDWLED-GUSGXMBRSA-N
XLogP4.51
TPSA80.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 177156669?
The IUPAC name of CID 177156669 (CID 177156669) is not available.
What is the SMILES notation for CID 177156669?
The canonical SMILES for CID 177156669 is CC.CCCF.[B]C([B])([B])Cc1nc(N)nn2ccc(-c3ccc(/N=N/C)c(C)c3)c12.
What is the InChIKey of CID 177156669?
The InChIKey is WFCHZOCGUDWLED-GUSGXMBRSA-N. The full InChI is InChI=1S/C16H15B3N6.C3H7F.C2H6/c1-9-7-10(3-4-12(9)23-21-2)11-5-6-25-14(11)13(8-16(17,18)19)22-15(20)24-25;1-2-3-4;1-2/h3-7H,8H2,1-2H3,(H2,20,24);2-3H2,1H3;1-2H3/b23-21+;;.
What are the key properties of CID 177156669?
CID 177156669 has a molecular weight of 415.93 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177156669 is sourced from PubChem (CID 177156669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).