carbanide;2,5-diphenyl-4-(2,2,2-trideuterioethyl)pyridine;iridium;iridium(3+);5-phenyl-2-phenyl-4-(2,2,2-trideuterioethyl)pyridine;bis(2-phenylpyridine);trifluoromethanesulfonate

C63H55F3Ir2N4O3S-3 — CID 159169790

IUPACcarbanide;2,5-diphenyl-4-(2,2,2-trideuterioethyl)pyridine;iridium;iridium(3+);5-phenyl-2-phenyl-4-(2,2,2-trideuterioethyl)pyridine;bis(2-phenylpyridine);trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.[2H]C([2H])([2H])Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.[2H]C([2H])([2H])Cc1cc(-c2ccccc2)ncc1-c1ccccc1.[CH3-].[CH3-].[Ir+3].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C19H17N.C19H16N.2C11H8N.CHF3O3S.2CH3.2Ir/c2*1-2-15-13-19(17-11-7-4-8-12-17)20-14-18(15)16-9-5-3-6-10-16;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;;;;/h3-14H,2H2,1H3;3-11,13-14H,2H2,1H3;2*1-6,8-9H;(H,5,6,7);2*1H3;;/q;3*-1;;2*-1;;+3/p-1/i2*1D3;;;;;;;
InChIKeyXMGAGXACPCOBAE-JMRQUFLOSA-M
MW1395.69 g/mol
LogP15.80
Rot. Bonds10

About carbanide;2,5-diphenyl-4-(2,2,2-trideuterioethyl)pyridine;iridium;iridium(3+);5-phenyl-2-phenyl-4-(2,2,2-trideuterioethyl)pyridine;bis(2-phenylpyridine);trifluoromethanesulfonate

carbanide;2,5-diphenyl-4-(2,2,2-trideuterioethyl)pyridine;iridium;iridium(3+);5-phenyl-2-phenyl-4-(2,2,2-trideuterioethyl)pyridine;bis(2-phenylpyridine);trifluoromethanesulfonate (PubChem CID 159169790) has the molecular formula C63H55F3Ir2N4O3S-3 and a molecular weight of 1395.69 g/mol. Its IUPAC name is carbanide;2,5-diphenyl-4-(2,2,2-trideuterioethyl)pyridine;iridium;iridium(3+);5-phenyl-2-phenyl-4-(2,2,2-trideuterioethyl)pyridine;bis(2-phenylpyridine);trifluoromethanesulfonate.

Molecular Properties

Compound Namecarbanide;2,5-diphenyl-4-(2,2,2-trideuterioethyl)pyridine;iridium;iridium(3+);5-phenyl-2-phenyl-4-(2,2,2-trideuterioethyl)pyridine;bis(2-phenylpyridine);trifluoromethanesulfonate
PubChem CID159169790
Molecular FormulaC63H55F3Ir2N4O3S-3
Molecular Weight1395.69 g/mol
Exact Mass1396.36
IUPAC Namecarbanide;2,5-diphenyl-4-(2,2,2-trideuterioethyl)pyridine;iridium;iridium(3+);5-phenyl-2-phenyl-4-(2,2,2-trideuterioethyl)pyridine;bis(2-phenylpyridine);trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.[2H]C([2H])([2H])Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.[2H]C([2H])([2H])Cc1cc(-c2ccccc2)ncc1-c1ccccc1.[CH3-].[CH3-].[Ir+3].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C19H17N.C19H16N.2C11H8N.CHF3O3S.2CH3.2Ir/c2*1-2-15-13-19(17-11-7-4-8-12-17)20-14-18(15)16-9-5-3-6-10-16;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;;;;/h3-14H,2H2,1H3;3-11,13-14H,2H2,1H3;2*1-6,8-9H;(H,5,6,7);2*1H3;;/q;3*-1;;2*-1;;+3/p-1/i2*1D3;;;;;;;
InChIKeyXMGAGXACPCOBAE-JMRQUFLOSA-M
XLogP15.80
TPSA108.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001395.69
LogP ≤ 515.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze carbanide;2,5-diphenyl-4-(2,2,2-trideuterioethyl)pyridine;iridium;iridium(3+);5-phenyl-2-phenyl-4-(2,2,2-trideuterioethyl)pyridine;bis(2-phenylpyridine);trifluoromethanesulfonate with MolForge

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Related Compounds

(2-(4-methyl-5-phenyl-2-pyridinyl-kappaN)phenyl-kappaC)bis(2-(2-pyridinyl-kappaN)phenyl-kappaC) Iridium
CID 59546880
12,13-dimethyl-7-[(E)-2-(1-methylindol-3-yl)vinyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20(25),21,23-undecaene;trifluoromethanesulfonate
CID 176457164
4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium
CID 170518286
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-pyridin-2-ylpyridine
CID 170518302
tetrazinc; platinum(2+); trifluoromethanesulfonic acid; (4Z,9Z,14Z,19Z)-5,10,15-triphenyl-20-(4-pyridyl)porphyrin
CID 11979931
tris-(2,2'-bipyridine)cobalt(III)tri(bis(trifluoromethane)sulfonimide)
CID 168434989
tris-(2,2'-bipyridine)cobalt(II)di(bis(trifluoromethane)sulfonimide)
CID 170898766
4-Methyl-2-(4-methyl-2-pyridinyl)pyridine;bis(2-pyridin-2-ylpyridine);ruthenium
CID 5494444
[Ir(dF[CF3]ppy)2(dtbbpy)]PF6
CID 60160592
manganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-phenyl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)
CID 139038376
[Co(bpy(PYCF3)2)(MeCN)(OTf)](OTf)
CID 139042186
[Co(bpy2pyCF3)OTf)OTf*5CH3CN
CID 139042426

Frequently Asked Questions

What is the IUPAC name of carbanide;2,5-diphenyl-4-(2,2,2-trideuterioethyl)pyridine;iridium;iridium(3+);5-phenyl-2-phenyl-4-(2,2,2-trideuterioethyl)pyridine;bis(2-phenylpyridine);trifluoromethanesulfonate?
The IUPAC name of carbanide;2,5-diphenyl-4-(2,2,2-trideuterioethyl)pyridine;iridium;iridium(3+);5-phenyl-2-phenyl-4-(2,2,2-trideuterioethyl)pyridine;bis(2-phenylpyridine);trifluoromethanesulfonate (CID 159169790) is carbanide;2,5-diphenyl-4-(2,2,2-trideuterioethyl)pyridine;iridium;iridium(3+);5-phenyl-2-phenyl-4-(2,2,2-trideuterioethyl)pyridine;bis(2-phenylpyridine);trifluoromethanesulfonate.
What is the SMILES notation for carbanide;2,5-diphenyl-4-(2,2,2-trideuterioethyl)pyridine;iridium;iridium(3+);5-phenyl-2-phenyl-4-(2,2,2-trideuterioethyl)pyridine;bis(2-phenylpyridine);trifluoromethanesulfonate?
The canonical SMILES for carbanide;2,5-diphenyl-4-(2,2,2-trideuterioethyl)pyridine;iridium;iridium(3+);5-phenyl-2-phenyl-4-(2,2,2-trideuterioethyl)pyridine;bis(2-phenylpyridine);trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.[2H]C([2H])([2H])Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.[2H]C([2H])([2H])Cc1cc(-c2ccccc2)ncc1-c1ccccc1.[CH3-].[CH3-].[Ir+3].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of carbanide;2,5-diphenyl-4-(2,2,2-trideuterioethyl)pyridine;iridium;iridium(3+);5-phenyl-2-phenyl-4-(2,2,2-trideuterioethyl)pyridine;bis(2-phenylpyridine);trifluoromethanesulfonate?
The InChIKey is XMGAGXACPCOBAE-JMRQUFLOSA-M. The full InChI is InChI=1S/C19H17N.C19H16N.2C11H8N.CHF3O3S.2CH3.2Ir/c2*1-2-15-13-19(17-11-7-4-8-12-17)20-14-18(15)16-9-5-3-6-10-16;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;;;;/h3-14H,2H2,1H3;3-11,13-14H,2H2,1H3;2*1-6,8-9H;(H,5,6,7);2*1H3;;/q;3*-1;;2*-1;;+3/p-1/i2*1D3;;;;;;;.
What are the key properties of carbanide;2,5-diphenyl-4-(2,2,2-trideuterioethyl)pyridine;iridium;iridium(3+);5-phenyl-2-phenyl-4-(2,2,2-trideuterioethyl)pyridine;bis(2-phenylpyridine);trifluoromethanesulfonate?
carbanide;2,5-diphenyl-4-(2,2,2-trideuterioethyl)pyridine;iridium;iridium(3+);5-phenyl-2-phenyl-4-(2,2,2-trideuterioethyl)pyridine;bis(2-phenylpyridine);trifluoromethanesulfonate has a molecular weight of 1395.69 g/mol, XLogP of 15.80, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;2,5-diphenyl-4-(2,2,2-trideuterioethyl)pyridine;iridium;iridium(3+);5-phenyl-2-phenyl-4-(2,2,2-trideuterioethyl)pyridine;bis(2-phenylpyridine);trifluoromethanesulfonate is sourced from PubChem (CID 159169790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).