CID 143794364

C17H16B3F3N2O2P — CID 143794364

IUPAC—
SMILESC=C(F)/C=C\C([B]OB(OB(P)c1ccc(F)nc1)c1ccc(F)nc1)=C/C
InChIInChI=1S/C17H16B3F3N2O2P/c1-3-13(5-4-12(2)21)18-26-19(14-6-8-16(22)24-10-14)27-20(28)15-7-9-17(23)25-11-15/h3-11H,2,28H2,1H3/b5-4-,13-3+
InChIKeyKGOKATGSVZEXAE-BNXXKACXSA-N
MW400.73 g/mol
LogP2.32
Rot. Bonds9

About CID 143794364

CID 143794364 (PubChem CID 143794364) has the molecular formula C17H16B3F3N2O2P and a molecular weight of 400.73 g/mol.

Molecular Properties

Compound NameCID 143794364
PubChem CID143794364
Molecular FormulaC17H16B3F3N2O2P
Molecular Weight400.73 g/mol
Exact Mass401.12
IUPAC Name—
SMILESC=C(F)/C=C\C([B]OB(OB(P)c1ccc(F)nc1)c1ccc(F)nc1)=C/C
InChIInChI=1S/C17H16B3F3N2O2P/c1-3-13(5-4-12(2)21)18-26-19(14-6-8-16(22)24-10-14)27-20(28)15-7-9-17(23)25-11-15/h3-11H,2,28H2,1H3/b5-4-,13-3+
InChIKeyKGOKATGSVZEXAE-BNXXKACXSA-N
XLogP2.32
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.73
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 143794364?
The IUPAC name of CID 143794364 (CID 143794364) is not available.
What is the SMILES notation for CID 143794364?
The canonical SMILES for CID 143794364 is C=C(F)/C=C\C([B]OB(OB(P)c1ccc(F)nc1)c1ccc(F)nc1)=C/C.
What is the InChIKey of CID 143794364?
The InChIKey is KGOKATGSVZEXAE-BNXXKACXSA-N. The full InChI is InChI=1S/C17H16B3F3N2O2P/c1-3-13(5-4-12(2)21)18-26-19(14-6-8-16(22)24-10-14)27-20(28)15-7-9-17(23)25-11-15/h3-11H,2,28H2,1H3/b5-4-,13-3+.
What are the key properties of CID 143794364?
CID 143794364 has a molecular weight of 400.73 g/mol, XLogP of 2.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143794364 is sourced from PubChem (CID 143794364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).