ditert-butyl-[(Z)-(6-pyridin-2-ylpyridin-1-id-2-ylidene)methyl]phosphanium;manganese(3+);methanone

C21H29MnN2O2P+ — CID 153284901

IUPACditert-butyl-[(Z)-(6-pyridin-2-ylpyridin-1-id-2-ylidene)methyl]phosphanium;manganese(3+);methanone
SMILESCC(C)(C)[PH+](/C=C1/C=CC=C(c2ccccn2)[N-]1)C(C)(C)C.[CH-]=O.[CH-]=O.[Mn+3]
InChIInChI=1S/C19H26N2P.2CHO.Mn/c1-18(2,3)22(19(4,5)6)14-15-10-9-12-17(21-15)16-11-7-8-13-20-16;2*1-2;/h7-14H,1-6H3;2*1H;/q3*-1;+3/p+1/b15-14-;;;
InChIKeyLAOMXLJMZVKJQB-VBPHADAZSA-O
MW427.39 g/mol
LogP5.47
Rot. Bonds2

About ditert-butyl-[(Z)-(6-pyridin-2-ylpyridin-1-id-2-ylidene)methyl]phosphanium;manganese(3+);methanone

ditert-butyl-[(Z)-(6-pyridin-2-ylpyridin-1-id-2-ylidene)methyl]phosphanium;manganese(3+);methanone (PubChem CID 153284901) has the molecular formula C21H29MnN2O2P+ and a molecular weight of 427.39 g/mol. Its IUPAC name is ditert-butyl-[(Z)-(6-pyridin-2-ylpyridin-1-id-2-ylidene)methyl]phosphanium;manganese(3+);methanone.

Molecular Properties

Compound Nameditert-butyl-[(Z)-(6-pyridin-2-ylpyridin-1-id-2-ylidene)methyl]phosphanium;manganese(3+);methanone
PubChem CID153284901
Molecular FormulaC21H29MnN2O2P+
Molecular Weight427.39 g/mol
Exact Mass427.13
IUPAC Nameditert-butyl-[(Z)-(6-pyridin-2-ylpyridin-1-id-2-ylidene)methyl]phosphanium;manganese(3+);methanone
SMILESCC(C)(C)[PH+](/C=C1/C=CC=C(c2ccccn2)[N-]1)C(C)(C)C.[CH-]=O.[CH-]=O.[Mn+3]
InChIInChI=1S/C19H26N2P.2CHO.Mn/c1-18(2,3)22(19(4,5)6)14-15-10-9-12-17(21-15)16-11-7-8-13-20-16;2*1-2;/h7-14H,1-6H3;2*1H;/q3*-1;+3/p+1/b15-14-;;;
InChIKeyLAOMXLJMZVKJQB-VBPHADAZSA-O
XLogP5.47
TPSA61.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.39
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl-[(Z)-(6-pyridin-2-yl-1H-pyridin-2-ylidene)methyl]phosphane
CID 50918018
dichlororhenium;methanone;2-pyridin-2-ylpyridine
CID 162455294
2-(4-tert-butylnaphthalen-1-yl)pyridine
CID 171748905
2-(2-tert-butylphenyl)pyridine
CID 67807360
cobalt;ethane;tris(2-pyridin-2-ylpyridine)
CID 161013986
2,2-dimethyl-1-(5-pyridin-2-ylthiophen-2-yl)propan-1-one
CID 169026548
1-hydroxy-3-pyridin-2-ylquinolin-4-one
CID 54475265
2-pyridin-2-ylpyridine;ruthenium(2+)
CID 140596360
2-pyridin-2-ylpyridine;hydroiodide
CID 172833113
tris(2-pyridin-2-ylpyridine);ruthenium
CID 6100643
2-pyridin-2-ylpyridine;rhenium;tetrachloride
CID 52939847
bis(2-pyridin-2-ylpyridine);ruthenium
CID 87118114

Frequently Asked Questions

What is the IUPAC name of ditert-butyl-[(Z)-(6-pyridin-2-ylpyridin-1-id-2-ylidene)methyl]phosphanium;manganese(3+);methanone?
The IUPAC name of ditert-butyl-[(Z)-(6-pyridin-2-ylpyridin-1-id-2-ylidene)methyl]phosphanium;manganese(3+);methanone (CID 153284901) is ditert-butyl-[(Z)-(6-pyridin-2-ylpyridin-1-id-2-ylidene)methyl]phosphanium;manganese(3+);methanone.
What is the SMILES notation for ditert-butyl-[(Z)-(6-pyridin-2-ylpyridin-1-id-2-ylidene)methyl]phosphanium;manganese(3+);methanone?
The canonical SMILES for ditert-butyl-[(Z)-(6-pyridin-2-ylpyridin-1-id-2-ylidene)methyl]phosphanium;manganese(3+);methanone is CC(C)(C)[PH+](/C=C1/C=CC=C(c2ccccn2)[N-]1)C(C)(C)C.[CH-]=O.[CH-]=O.[Mn+3].
What is the InChIKey of ditert-butyl-[(Z)-(6-pyridin-2-ylpyridin-1-id-2-ylidene)methyl]phosphanium;manganese(3+);methanone?
The InChIKey is LAOMXLJMZVKJQB-VBPHADAZSA-O. The full InChI is InChI=1S/C19H26N2P.2CHO.Mn/c1-18(2,3)22(19(4,5)6)14-15-10-9-12-17(21-15)16-11-7-8-13-20-16;2*1-2;/h7-14H,1-6H3;2*1H;/q3*-1;+3/p+1/b15-14-;;;.
What are the key properties of ditert-butyl-[(Z)-(6-pyridin-2-ylpyridin-1-id-2-ylidene)methyl]phosphanium;manganese(3+);methanone?
ditert-butyl-[(Z)-(6-pyridin-2-ylpyridin-1-id-2-ylidene)methyl]phosphanium;manganese(3+);methanone has a molecular weight of 427.39 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-[(Z)-(6-pyridin-2-ylpyridin-1-id-2-ylidene)methyl]phosphanium;manganese(3+);methanone is sourced from PubChem (CID 153284901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).