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

C28H34MoN2O4-6 — CID 139161572

IUPAC2-tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;molybdenum;bis(oxygen(2-))
SMILESCC(C)(C)c1cccc(CN(Cc2ccccn2)Cc2cccc(C(C)(C)C)c2[O-])c1[O-].[Mo].[O-2].[O-2]
InChIInChI=1S/C28H36N2O2.Mo.2O/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
InChIKeyQLXOXOJUYRMQKQ-UHFFFAOYSA-L
MW558.53 g/mol
LogP4.79
Rot. Bonds6

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

2-tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;molybdenum;bis(oxygen(2-)) (PubChem CID 139161572) has the molecular formula C28H34MoN2O4-6 and a molecular weight of 558.53 g/mol. Its IUPAC name is 2-tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;molybdenum;bis(oxygen(2-)).

Molecular Properties

Compound Name2-tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;molybdenum;bis(oxygen(2-))
PubChem CID139161572
Molecular FormulaC28H34MoN2O4-6
Molecular Weight558.53 g/mol
Exact Mass560.16
IUPAC Name2-tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;molybdenum;bis(oxygen(2-))
SMILESCC(C)(C)c1cccc(CN(Cc2ccccn2)Cc2cccc(C(C)(C)C)c2[O-])c1[O-].[Mo].[O-2].[O-2]
InChIInChI=1S/C28H36N2O2.Mo.2O/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
InChIKeyQLXOXOJUYRMQKQ-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 ≤ 500558.53
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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;molybdenum;bis(oxygen(2-))?
The IUPAC name of 2-tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;molybdenum;bis(oxygen(2-)) (CID 139161572) is 2-tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;molybdenum;bis(oxygen(2-)).
What is the SMILES notation for 2-tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;molybdenum;bis(oxygen(2-))?
The canonical SMILES for 2-tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;molybdenum;bis(oxygen(2-)) is CC(C)(C)c1cccc(CN(Cc2ccccn2)Cc2cccc(C(C)(C)C)c2[O-])c1[O-].[Mo].[O-2].[O-2].
What is the InChIKey of 2-tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;molybdenum;bis(oxygen(2-))?
The InChIKey is QLXOXOJUYRMQKQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H36N2O2.Mo.2O/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;molybdenum;bis(oxygen(2-))?
2-tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;molybdenum;bis(oxygen(2-)) has a molecular weight of 558.53 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;molybdenum;bis(oxygen(2-)) is sourced from PubChem (CID 139161572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).