4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;methanol;methyloxidanium;trifluoromethanesulfonic acid

C24H38F3IrNO5S — CID 153428668

IUPAC4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;methanol;methyloxidanium;trifluoromethanesulfonic acid
SMILESCO.C[OH2+].O=S(=O)(O)C(F)(F)F.[2H]C([2H])(c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])C(C)(C)C)C(C)(C)C.[Ir]
InChIInChI=1S/C21H28N.CHF3O3S.2CH4O.Ir/c1-20(2,3)13-17-12-19(16-10-8-7-9-11-16)22-15-18(17)14-21(4,5)6;2-1(3,4)8(5,6)7;2*1-2;/h7-10,12,15H,13-14H2,1-6H3;(H,5,6,7);2*2H,1H3;/q-1;;;;/p+1/i13D2,14D2;;;;
InChIKeyWNFGEXPDSXPFIJ-KYZNDANYSA-O
MW705.87 g/mol
LogP5.07
Rot. Bonds3

About 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;methanol;methyloxidanium;trifluoromethanesulfonic acid

4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;methanol;methyloxidanium;trifluoromethanesulfonic acid (PubChem CID 153428668) has the molecular formula C24H38F3IrNO5S and a molecular weight of 705.87 g/mol. Its IUPAC name is 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;methanol;methyloxidanium;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;methanol;methyloxidanium;trifluoromethanesulfonic acid
PubChem CID153428668
Molecular FormulaC24H38F3IrNO5S
Molecular Weight705.87 g/mol
Exact Mass706.23
IUPAC Name4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;methanol;methyloxidanium;trifluoromethanesulfonic acid
SMILESCO.C[OH2+].O=S(=O)(O)C(F)(F)F.[2H]C([2H])(c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])C(C)(C)C)C(C)(C)C.[Ir]
InChIInChI=1S/C21H28N.CHF3O3S.2CH4O.Ir/c1-20(2,3)13-17-12-19(16-10-8-7-9-11-16)22-15-18(17)14-21(4,5)6;2-1(3,4)8(5,6)7;2*1-2;/h7-10,12,15H,13-14H2,1-6H3;(H,5,6,7);2*2H,1H3;/q-1;;;;/p+1/i13D2,14D2;;;;
InChIKeyWNFGEXPDSXPFIJ-KYZNDANYSA-O
XLogP5.07
TPSA110.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.87
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;methanol;methyloxidanium;trifluoromethanesulfonic acid with MolForge

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Related Compounds

4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;platinum(2+);bis(trifluoromethanesulfonate)
CID 139117502
4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;palladium(2+);bis(trifluoromethanesulfonate)
CID 139150602
Dioxidanium;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;platinum(2+);bis(trifluoromethanesulfonate)
CID 168347173
Dioxidanium;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;ethoxyethane;platinum(2+);bis(trifluoromethanesulfonate)
CID 168347174
CID 57668845
CID 57668845
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]-4-(2-methylhexan-2-yl)pyridine;iridium
CID 58013078
2-[2,4-Difluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-(2-phenylpropan-2-yl)pyridine;iridium
CID 58013086
4-Tert-butyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;iridium
CID 59005710
Iridium;5-methyl-2-(3,3,6,6-tetrafluoro-4,4,5,5-tetramethylcyclohexen-1-yl)pyridine
CID 59005799
1-[(2-Tert-butylphenyl)methyl]-2,3-dimethylpyridin-1-ium;trifluoromethanesulfonate
CID 87126500
1-(2,2-Dimethyl-1-phenylpropyl)-2,3-dimethylpyridin-1-ium;trifluoromethanesulfonate
CID 87126501
Iridium;2-phenylpyridine;trifluoromethanesulfonic acid
CID 87382169

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;methanol;methyloxidanium;trifluoromethanesulfonic acid?
The IUPAC name of 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;methanol;methyloxidanium;trifluoromethanesulfonic acid (CID 153428668) is 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;methanol;methyloxidanium;trifluoromethanesulfonic acid.
What is the SMILES notation for 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;methanol;methyloxidanium;trifluoromethanesulfonic acid?
The canonical SMILES for 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;methanol;methyloxidanium;trifluoromethanesulfonic acid is CO.C[OH2+].O=S(=O)(O)C(F)(F)F.[2H]C([2H])(c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])C(C)(C)C)C(C)(C)C.[Ir].
What is the InChIKey of 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;methanol;methyloxidanium;trifluoromethanesulfonic acid?
The InChIKey is WNFGEXPDSXPFIJ-KYZNDANYSA-O. The full InChI is InChI=1S/C21H28N.CHF3O3S.2CH4O.Ir/c1-20(2,3)13-17-12-19(16-10-8-7-9-11-16)22-15-18(17)14-21(4,5)6;2-1(3,4)8(5,6)7;2*1-2;/h7-10,12,15H,13-14H2,1-6H3;(H,5,6,7);2*2H,1H3;/q-1;;;;/p+1/i13D2,14D2;;;;.
What are the key properties of 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;methanol;methyloxidanium;trifluoromethanesulfonic acid?
4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;methanol;methyloxidanium;trifluoromethanesulfonic acid has a molecular weight of 705.87 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;methanol;methyloxidanium;trifluoromethanesulfonic acid is sourced from PubChem (CID 153428668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).