CID 11079951

C18H17BF4FeN2+2 — CID 11079951

IUPAC—
SMILESC[n+]1cn([C]2[CH][CH][CH][CH]2)c2ccccc21.F[B-](F)(F)F.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C13H12N2.C5H5.BF4.Fe/c1-14-10-15(11-6-2-3-7-11)13-9-5-4-8-12(13)14;1-2-4-5-3-1;2-1(3,4)5;/h2-10H,1H3;1-5H;;/q+1;;-1;+2
InChIKeyNMWHPDPKTXCIKO-UHFFFAOYSA-N
MW404.00 g/mol
LogP4.00
Rot. Bonds1

About CID 11079951

CID 11079951 (PubChem CID 11079951) has the molecular formula C18H17BF4FeN2+2 and a molecular weight of 404.00 g/mol.

Molecular Properties

Compound NameCID 11079951
PubChem CID11079951
Molecular FormulaC18H17BF4FeN2+2
Molecular Weight404.00 g/mol
Exact Mass404.08
IUPAC Name—
SMILESC[n+]1cn([C]2[CH][CH][CH][CH]2)c2ccccc21.F[B-](F)(F)F.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C13H12N2.C5H5.BF4.Fe/c1-14-10-15(11-6-2-3-7-11)13-9-5-4-8-12(13)14;1-2-4-5-3-1;2-1(3,4)5;/h2-10H,1H3;1-5H;;/q+1;;-1;+2
InChIKeyNMWHPDPKTXCIKO-UHFFFAOYSA-N
XLogP4.00
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.00
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze CID 11079951 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 11079951?
The IUPAC name of CID 11079951 (CID 11079951) is not available.
What is the SMILES notation for CID 11079951?
The canonical SMILES for CID 11079951 is C[n+]1cn([C]2[CH][CH][CH][CH]2)c2ccccc21.F[B-](F)(F)F.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 11079951?
The InChIKey is NMWHPDPKTXCIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2.C5H5.BF4.Fe/c1-14-10-15(11-6-2-3-7-11)13-9-5-4-8-12(13)14;1-2-4-5-3-1;2-1(3,4)5;/h2-10H,1H3;1-5H;;/q+1;;-1;+2.
What are the key properties of CID 11079951?
CID 11079951 has a molecular weight of 404.00 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11079951 is sourced from PubChem (CID 11079951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).