CID 165041504

C25H29BF8N2NaO — CID 165041504

IUPAC—
SMILESCC1CCC(c2ccc(F)cc2C(F)(F)F)=N1.CC1CCC(c2ccc(F)cc2C(F)(F)F)N1.CO.[B].[H-].[Na+]
InChIInChI=1S/C12H13F4N.C12H11F4N.CH4O.B.Na.H/c2*1-7-2-5-11(17-7)9-4-3-8(13)6-10(9)12(14,15)16;1-2;;;/h3-4,6-7,11,17H,2,5H2,1H3;3-4,6-7H,2,5H2,1H3;2H,1H3;;;/q;;;;+1;-1
InChIKeyRTXXEYFCVUZAFN-UHFFFAOYSA-N
MW559.31 g/mol
LogP3.82
Rot. Bonds2

About CID 165041504

CID 165041504 (PubChem CID 165041504) has the molecular formula C25H29BF8N2NaO and a molecular weight of 559.31 g/mol.

Molecular Properties

Compound NameCID 165041504
PubChem CID165041504
Molecular FormulaC25H29BF8N2NaO
Molecular Weight559.31 g/mol
Exact Mass559.21
IUPAC Name—
SMILESCC1CCC(c2ccc(F)cc2C(F)(F)F)=N1.CC1CCC(c2ccc(F)cc2C(F)(F)F)N1.CO.[B].[H-].[Na+]
InChIInChI=1S/C12H13F4N.C12H11F4N.CH4O.B.Na.H/c2*1-7-2-5-11(17-7)9-4-3-8(13)6-10(9)12(14,15)16;1-2;;;/h3-4,6-7,11,17H,2,5H2,1H3;3-4,6-7H,2,5H2,1H3;2H,1H3;;;/q;;;;+1;-1
InChIKeyRTXXEYFCVUZAFN-UHFFFAOYSA-N
XLogP3.82
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.31
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 165041504?
The IUPAC name of CID 165041504 (CID 165041504) is not available.
What is the SMILES notation for CID 165041504?
The canonical SMILES for CID 165041504 is CC1CCC(c2ccc(F)cc2C(F)(F)F)=N1.CC1CCC(c2ccc(F)cc2C(F)(F)F)N1.CO.[B].[H-].[Na+].
What is the InChIKey of CID 165041504?
The InChIKey is RTXXEYFCVUZAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4N.C12H11F4N.CH4O.B.Na.H/c2*1-7-2-5-11(17-7)9-4-3-8(13)6-10(9)12(14,15)16;1-2;;;/h3-4,6-7,11,17H,2,5H2,1H3;3-4,6-7H,2,5H2,1H3;2H,1H3;;;/q;;;;+1;-1.
What are the key properties of CID 165041504?
CID 165041504 has a molecular weight of 559.31 g/mol, XLogP of 3.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165041504 is sourced from PubChem (CID 165041504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).