CID 58715155

C19H31BFNNiO2 — CID 58715155

IUPAC—
SMILESC/C(=N\c1c(C(C)C)cccc1C(C)C)C(=O)O[B]CF.[CH3-].[CH3-].[CH3-].[Ni+3]
InChIInChI=1S/C16H22BFNO2.3CH3.Ni/c1-10(2)13-7-6-8-14(11(3)4)15(13)19-12(5)16(20)21-17-9-18;;;;/h6-8,10-11H,9H2,1-5H3;3*1H3;/q;3*-1;+3/b19-12+;;;;
InChIKeyFPNXXSCUHMOPQY-KRYKKDAZSA-N
MW393.97 g/mol
LogP5.46
Rot. Bonds6

About CID 58715155

CID 58715155 (PubChem CID 58715155) has the molecular formula C19H31BFNNiO2 and a molecular weight of 393.97 g/mol.

Molecular Properties

Compound NameCID 58715155
PubChem CID58715155
Molecular FormulaC19H31BFNNiO2
Molecular Weight393.97 g/mol
Exact Mass393.18
IUPAC Name—
SMILESC/C(=N\c1c(C(C)C)cccc1C(C)C)C(=O)O[B]CF.[CH3-].[CH3-].[CH3-].[Ni+3]
InChIInChI=1S/C16H22BFNO2.3CH3.Ni/c1-10(2)13-7-6-8-14(11(3)4)15(13)19-12(5)16(20)21-17-9-18;;;;/h6-8,10-11H,9H2,1-5H3;3*1H3;/q;3*-1;+3/b19-12+;;;;
InChIKeyFPNXXSCUHMOPQY-KRYKKDAZSA-N
XLogP5.46
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.97
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze CID 58715155 with MolForge

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

Launch Full Analysis

Related Compounds

carbanide;methyl 2-[2,6-di(propan-2-yl)phenyl]iminopropanoate;nickel;propane
CID 159826802
2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;carbanide;nickel monohydride
CID 59870067
3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pentane-2,4-dione
CID 102209493
2-N-(2,6-diethylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel
CID 87861081
bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);(Z)-but-2-ene-2,3-diolate;nickel
CID 139170937
3-[2,6-di(propan-2-yl)phenyl]imino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1-phenylbutan-1-one
CID 139257943
bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);nickel;toluene
CID 139138147
ethyl N-[2,6-di(propan-2-yl)phenyl]ethanimidate
CID 139084602
N-[2,6-di(propan-2-yl)phenyl]ethanimidoyl bromide
CID 132938731
bis(dibromopalladium);3-N-[2,6-di(propan-2-yl)phenyl]-2-N-[4-[3-[2,6-di(propan-2-yl)phenyl]iminobutan-2-ylideneamino]-2,3,5,6-tetramethylphenyl]butane-2,3-diimine
CID 20750698
CID 102466319
CID 102466319
N-[(E)-3-chloro-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline
CID 139133966

Frequently Asked Questions

What is the IUPAC name of CID 58715155?
The IUPAC name of CID 58715155 (CID 58715155) is not available.
What is the SMILES notation for CID 58715155?
The canonical SMILES for CID 58715155 is C/C(=N\c1c(C(C)C)cccc1C(C)C)C(=O)O[B]CF.[CH3-].[CH3-].[CH3-].[Ni+3].
What is the InChIKey of CID 58715155?
The InChIKey is FPNXXSCUHMOPQY-KRYKKDAZSA-N. The full InChI is InChI=1S/C16H22BFNO2.3CH3.Ni/c1-10(2)13-7-6-8-14(11(3)4)15(13)19-12(5)16(20)21-17-9-18;;;;/h6-8,10-11H,9H2,1-5H3;3*1H3;/q;3*-1;+3/b19-12+;;;;.
What are the key properties of CID 58715155?
CID 58715155 has a molecular weight of 393.97 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58715155 is sourced from PubChem (CID 58715155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).