bis(1-cyclohexyl-4,4,4-trifluorobutane-1,3-diol);manganese(2+);6-piperidin-1-id-2-yl-3,6-dihydro-2H-pyridin-1-ide

C30H50F6MnN2O4 — CID 5259938

IUPACbis(1-cyclohexyl-4,4,4-trifluorobutane-1,3-diol);manganese(2+);6-piperidin-1-id-2-yl-3,6-dihydro-2H-pyridin-1-ide
SMILESC1=CC(C2CCCC[N-]2)[N-]CC1.OC(CC(O)C(F)(F)F)C1CCCCC1.OC(CC(O)C(F)(F)F)C1CCCCC1.[Mn+2]
InChIInChI=1S/2C10H17F3O2.C10H16N2.Mn/c2*11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h2*7-9,14-15H,1-6H2;1,5,9-10H,2-4,6-8H2;/q;;-2;+2
InChIKeyGKBZNCRDWZKEPC-UHFFFAOYSA-N
MW671.67 g/mol
LogP7.09
Rot. Bonds7

About bis(1-cyclohexyl-4,4,4-trifluorobutane-1,3-diol);manganese(2+);6-piperidin-1-id-2-yl-3,6-dihydro-2H-pyridin-1-ide

bis(1-cyclohexyl-4,4,4-trifluorobutane-1,3-diol);manganese(2+);6-piperidin-1-id-2-yl-3,6-dihydro-2H-pyridin-1-ide (PubChem CID 5259938) has the molecular formula C30H50F6MnN2O4 and a molecular weight of 671.67 g/mol. Its IUPAC name is bis(1-cyclohexyl-4,4,4-trifluorobutane-1,3-diol);manganese(2+);6-piperidin-1-id-2-yl-3,6-dihydro-2H-pyridin-1-ide.

Molecular Properties

Compound Namebis(1-cyclohexyl-4,4,4-trifluorobutane-1,3-diol);manganese(2+);6-piperidin-1-id-2-yl-3,6-dihydro-2H-pyridin-1-ide
PubChem CID5259938
Molecular FormulaC30H50F6MnN2O4
Molecular Weight671.67 g/mol
Exact Mass671.31
IUPAC Namebis(1-cyclohexyl-4,4,4-trifluorobutane-1,3-diol);manganese(2+);6-piperidin-1-id-2-yl-3,6-dihydro-2H-pyridin-1-ide
SMILESC1=CC(C2CCCC[N-]2)[N-]CC1.OC(CC(O)C(F)(F)F)C1CCCCC1.OC(CC(O)C(F)(F)F)C1CCCCC1.[Mn+2]
InChIInChI=1S/2C10H17F3O2.C10H16N2.Mn/c2*11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h2*7-9,14-15H,1-6H2;1,5,9-10H,2-4,6-8H2;/q;;-2;+2
InChIKeyGKBZNCRDWZKEPC-UHFFFAOYSA-N
XLogP7.09
TPSA109.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.67
LogP ≤ 57.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze bis(1-cyclohexyl-4,4,4-trifluorobutane-1,3-diol);manganese(2+);6-piperidin-1-id-2-yl-3,6-dihydro-2H-pyridin-1-ide with MolForge

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Related Compounds

2,6-bis(2H-pyridin-1-id-2-yl)-2H-pyridin-1-ide;6-piperidin-1-id-2-yl-3,6-dihydro-2H-pyridin-1-ide;ruthenium(2+)
CID 50909716
dicopper;azanide;copper;copper(1+);2-(3,6-dihydro-2H-pyridin-1-id-6-yl)-3,5,6-tri(piperidin-1-id-2-yl)piperazine-1,4-diide;(dihydroxy(oxo)vanadio)oxy-dihydroxy-oxovanadium;vanadium
CID 6395458
1-cyclopentyl-3,3,3-trifluoropropan-1-ol
CID 61392890
tris(1,1,1,5,5,5-hexafluoropentane-2,4-diol);zinc
CID 5231417
1-cyclopentyl-2-(1,1,1-trifluoropropan-2-yloxy)ethanol
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(1R)-1-cyclohexylethane-1,2-diol
CID 11789331
(1S,3R)-1-cyclopentylbutane-1,3-diol
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(1S)-1-[(1S,2Z)-cyclonon-2-en-1-yl]propan-1-ol
CID 11030459
(4S)-1,1,1,5,5,5-hexafluoropentane-2,4-diol
CID 135017833
zinc;azanide;1,3-dicyclohexylpropane-1,3-diol;4-methylpiperidin-1-ide;dihydrate
CID 5252570
1-cyclopentyl-2-[4-(trifluoromethyl)phenyl]ethanol
CID 62607269
2-bromo-1-cyclohexyl-2,2-difluoroethanol
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Frequently Asked Questions

What is the IUPAC name of bis(1-cyclohexyl-4,4,4-trifluorobutane-1,3-diol);manganese(2+);6-piperidin-1-id-2-yl-3,6-dihydro-2H-pyridin-1-ide?
The IUPAC name of bis(1-cyclohexyl-4,4,4-trifluorobutane-1,3-diol);manganese(2+);6-piperidin-1-id-2-yl-3,6-dihydro-2H-pyridin-1-ide (CID 5259938) is bis(1-cyclohexyl-4,4,4-trifluorobutane-1,3-diol);manganese(2+);6-piperidin-1-id-2-yl-3,6-dihydro-2H-pyridin-1-ide.
What is the SMILES notation for bis(1-cyclohexyl-4,4,4-trifluorobutane-1,3-diol);manganese(2+);6-piperidin-1-id-2-yl-3,6-dihydro-2H-pyridin-1-ide?
The canonical SMILES for bis(1-cyclohexyl-4,4,4-trifluorobutane-1,3-diol);manganese(2+);6-piperidin-1-id-2-yl-3,6-dihydro-2H-pyridin-1-ide is C1=CC(C2CCCC[N-]2)[N-]CC1.OC(CC(O)C(F)(F)F)C1CCCCC1.OC(CC(O)C(F)(F)F)C1CCCCC1.[Mn+2].
What is the InChIKey of bis(1-cyclohexyl-4,4,4-trifluorobutane-1,3-diol);manganese(2+);6-piperidin-1-id-2-yl-3,6-dihydro-2H-pyridin-1-ide?
The InChIKey is GKBZNCRDWZKEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H17F3O2.C10H16N2.Mn/c2*11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h2*7-9,14-15H,1-6H2;1,5,9-10H,2-4,6-8H2;/q;;-2;+2.
What are the key properties of bis(1-cyclohexyl-4,4,4-trifluorobutane-1,3-diol);manganese(2+);6-piperidin-1-id-2-yl-3,6-dihydro-2H-pyridin-1-ide?
bis(1-cyclohexyl-4,4,4-trifluorobutane-1,3-diol);manganese(2+);6-piperidin-1-id-2-yl-3,6-dihydro-2H-pyridin-1-ide has a molecular weight of 671.67 g/mol, XLogP of 7.09, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-cyclohexyl-4,4,4-trifluorobutane-1,3-diol);manganese(2+);6-piperidin-1-id-2-yl-3,6-dihydro-2H-pyridin-1-ide is sourced from PubChem (CID 5259938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).