copper 2-tert-butyl-4-fluoro-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol

C24H28CuFN3O+2 — CID 71816328

IUPACcopper 2-tert-butyl-4-fluoro-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESCc1cccc(CN(Cc2ccccn2)Cc2cc(F)cc(C(C)(C)C)c2O)n1.[Cu+2]
InChIInChI=1S/C24H28FN3O.Cu/c1-17-8-7-10-21(27-17)16-28(15-20-9-5-6-11-26-20)14-18-12-19(25)13-22(23(18)29)24(2,3)4;/h5-13,29H,14-16H2,1-4H3;/q;+2
InChIKeyQGPIJXBXMLJTDP-UHFFFAOYSA-N
MW457.05 g/mol
LogP5.13
Rot. Bonds6

About copper 2-tert-butyl-4-fluoro-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol

copper 2-tert-butyl-4-fluoro-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol (PubChem CID 71816328) has the molecular formula C24H28CuFN3O+2 and a molecular weight of 457.05 g/mol. Its IUPAC name is copper 2-tert-butyl-4-fluoro-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol.

Molecular Properties

Compound Namecopper 2-tert-butyl-4-fluoro-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol
PubChem CID71816328
Molecular FormulaC24H28CuFN3O+2
Molecular Weight457.05 g/mol
Exact Mass456.15
IUPAC Namecopper 2-tert-butyl-4-fluoro-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESCc1cccc(CN(Cc2ccccn2)Cc2cc(F)cc(C(C)(C)C)c2O)n1.[Cu+2]
InChIInChI=1S/C24H28FN3O.Cu/c1-17-8-7-10-21(27-17)16-28(15-20-9-5-6-11-26-20)14-18-12-19(25)13-22(23(18)29)24(2,3)4;/h5-13,29H,14-16H2,1-4H3;/q;+2
InChIKeyQGPIJXBXMLJTDP-UHFFFAOYSA-N
XLogP5.13
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.05
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-nitrophenol
CID 91537531
2-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-tert-butyl-6-methylsulfanylphenol
CID 102374344
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-methylphenol
CID 169201495
N-[(6-methyl-2-pyridinyl)methyl]-2-pyridin-2-yl-N-(pyridin-2-ylmethyl)ethanamine
CID 19046925
2,6-bis[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-methoxyphenol
CID 102180291
2-tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten
CID 139161573
2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-propylphenol;ethane
CID 157384836
2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(carboxymethyl)amino]acetic acid
CID 91238369
2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 91381800
1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120
2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-naphthalen-2-ylphenol
CID 11388646
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol;bis(ethane-1,1-diol);manganese
CID 153499818

Frequently Asked Questions

What is the IUPAC name of copper 2-tert-butyl-4-fluoro-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
The IUPAC name of copper 2-tert-butyl-4-fluoro-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol (CID 71816328) is copper 2-tert-butyl-4-fluoro-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol.
What is the SMILES notation for copper 2-tert-butyl-4-fluoro-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
The canonical SMILES for copper 2-tert-butyl-4-fluoro-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol is Cc1cccc(CN(Cc2ccccn2)Cc2cc(F)cc(C(C)(C)C)c2O)n1.[Cu+2].
What is the InChIKey of copper 2-tert-butyl-4-fluoro-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
The InChIKey is QGPIJXBXMLJTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O.Cu/c1-17-8-7-10-21(27-17)16-28(15-20-9-5-6-11-26-20)14-18-12-19(25)13-22(23(18)29)24(2,3)4;/h5-13,29H,14-16H2,1-4H3;/q;+2.
What are the key properties of copper 2-tert-butyl-4-fluoro-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
copper 2-tert-butyl-4-fluoro-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol has a molecular weight of 457.05 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper 2-tert-butyl-4-fluoro-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol is sourced from PubChem (CID 71816328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).