2-tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten

C28H34N2O4W-6 — CID 139161573

IUPAC2-tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten
SMILESCC(C)(C)c1cccc(CN(Cc2ccccn2)Cc2cccc(C(C)(C)C)c2[O-])c1[O-].[O-2].[O-2].[W]
InChIInChI=1S/C28H36N2O2.2O.W/c1-27(2,3)23-14-9-11-20(25(23)31)17-30(19-22-13-7-8-16-29-22)18-21-12-10-15-24(26(21)32)28(4,5)6;;;/h7-16,31-32H,17-19H2,1-6H3;;;/q;2*-2;/p-2
InChIKeyWROFSMMPPPEUMO-UHFFFAOYSA-L
MW646.43 g/mol
LogP4.79
Rot. Bonds6

About 2-tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten

2-tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten (PubChem CID 139161573) has the molecular formula C28H34N2O4W-6 and a molecular weight of 646.43 g/mol. Its IUPAC name is 2-tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten.

Molecular Properties

Compound Name2-tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten
PubChem CID139161573
Molecular FormulaC28H34N2O4W-6
Molecular Weight646.43 g/mol
Exact Mass646.21
IUPAC Name2-tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten
SMILESCC(C)(C)c1cccc(CN(Cc2ccccn2)Cc2cccc(C(C)(C)C)c2[O-])c1[O-].[O-2].[O-2].[W]
InChIInChI=1S/C28H36N2O2.2O.W/c1-27(2,3)23-14-9-11-20(25(23)31)17-30(19-22-13-7-8-16-29-22)18-21-12-10-15-24(26(21)32)28(4,5)6;;;/h7-16,31-32H,17-19H2,1-6H3;;;/q;2*-2;/p-2
InChIKeyWROFSMMPPPEUMO-UHFFFAOYSA-L
XLogP4.79
TPSA119.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.43
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten
CID 139162848
1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120
dizinc;bis(2-[[benzyl(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate);bis(bis(trimethylsilyl)azanide)
CID 139175742
2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate;methanol;methanolate;oxygen(2-);vanadium
CID 139167104
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-nitrophenol
CID 91537531
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-methylphenol
CID 169201495
2-[[bis(pyridin-2-ylmethyl)amino]methyl]aniline
CID 69057347
1-[6-(chloromethyl)-2-pyridinyl]-N-[(2-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)methanamine
CID 135207665
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2,6-dichlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate
CID 101461061
copper 2-tert-butyl-4-fluoro-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 71816328
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-methyl-N-propan-2-ylaniline
CID 71029236

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten?
The IUPAC name of 2-tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten (CID 139161573) is 2-tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten.
What is the SMILES notation for 2-tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten?
The canonical SMILES for 2-tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten is CC(C)(C)c1cccc(CN(Cc2ccccn2)Cc2cccc(C(C)(C)C)c2[O-])c1[O-].[O-2].[O-2].[W].
What is the InChIKey of 2-tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten?
The InChIKey is WROFSMMPPPEUMO-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H36N2O2.2O.W/c1-27(2,3)23-14-9-11-20(25(23)31)17-30(19-22-13-7-8-16-29-22)18-21-12-10-15-24(26(21)32)28(4,5)6;;;/h7-16,31-32H,17-19H2,1-6H3;;;/q;2*-2;/p-2.
What are the key properties of 2-tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten?
2-tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten has a molecular weight of 646.43 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten is sourced from PubChem (CID 139161573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).