iridium(3+);2-isocyano-2-methylpropane;bis(2-phenylpyridine);trifluoromethanesulfonic acid

C28H26F3IrN3O3S+ — CID 58037235

IUPACiridium(3+);2-isocyano-2-methylpropane;bis(2-phenylpyridine);trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.[C-]#[N+]C(C)(C)C.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C11H8N.C5H9N.CHF3O3S.Ir/c2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-5(2,3)6-4;2-1(3,4)8(5,6)7;/h2*1-6,8-9H;1-3H3;(H,5,6,7);/q2*-1;;;+3
InChIKeyVMHPGZJDPVJSCW-UHFFFAOYSA-N
MW733.81 g/mol
LogP7.19
Rot. Bonds2

About iridium(3+);2-isocyano-2-methylpropane;bis(2-phenylpyridine);trifluoromethanesulfonic acid

iridium(3+);2-isocyano-2-methylpropane;bis(2-phenylpyridine);trifluoromethanesulfonic acid (PubChem CID 58037235) has the molecular formula C28H26F3IrN3O3S+ and a molecular weight of 733.81 g/mol. Its IUPAC name is iridium(3+);2-isocyano-2-methylpropane;bis(2-phenylpyridine);trifluoromethanesulfonic acid.

Molecular Properties

Compound Nameiridium(3+);2-isocyano-2-methylpropane;bis(2-phenylpyridine);trifluoromethanesulfonic acid
PubChem CID58037235
Molecular FormulaC28H26F3IrN3O3S+
Molecular Weight733.81 g/mol
Exact Mass734.13
IUPAC Nameiridium(3+);2-isocyano-2-methylpropane;bis(2-phenylpyridine);trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.[C-]#[N+]C(C)(C)C.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C11H8N.C5H9N.CHF3O3S.Ir/c2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-5(2,3)6-4;2-1(3,4)8(5,6)7;/h2*1-6,8-9H;1-3H3;(H,5,6,7);/q2*-1;;;+3
InChIKeyVMHPGZJDPVJSCW-UHFFFAOYSA-N
XLogP7.19
TPSA84.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.81
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 iridium(3+);2-isocyano-2-methylpropane;bis(2-phenylpyridine);trifluoromethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2'-Bipyridyl-9-boroniumbicyclo[3.3.1]nonane trifluoromethanesulfonate
CID 139064871
Bis(2,2'-bipyridine-kappa^2^N,N')copper(I) trifluoromethanesulfonate
CID 139069240
{N,N'-Bis[1-(2-pyridyl)ethylidene]ethane-1,2-diamine-kappa^4^N,N',N'',N'''}bis(trifluoromethanesulfanato-kappaO)copper(II)
CID 139075450
2,6-Dipyridin-2-ylpyridine;gold(3+);bis(trifluoromethanesulfonate);hydroxide
CID 139123496
Acetonitrile;2,6-dipyridin-2-ylpyridine;rhodium;trifluoromethanesulfonate
CID 139157902
CID 139171010
CID 139171010
CID 139185245
CID 139185245
[Cu(DPA-Ph)(H2O)(OTf)](OTf)
CID 168352830
iron;2-[[(2S)-2-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonic acid)
CID 176421221
iron;2-[[(2S)-2-[(2R)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonic acid)
CID 176421236
Iron;2-[[2-[1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonic acid)
CID 176421237
iron;2-[[(2R)-2-[(2R)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonic acid)
CID 176421238

Frequently Asked Questions

What is the IUPAC name of iridium(3+);2-isocyano-2-methylpropane;bis(2-phenylpyridine);trifluoromethanesulfonic acid?
The IUPAC name of iridium(3+);2-isocyano-2-methylpropane;bis(2-phenylpyridine);trifluoromethanesulfonic acid (CID 58037235) is iridium(3+);2-isocyano-2-methylpropane;bis(2-phenylpyridine);trifluoromethanesulfonic acid.
What is the SMILES notation for iridium(3+);2-isocyano-2-methylpropane;bis(2-phenylpyridine);trifluoromethanesulfonic acid?
The canonical SMILES for iridium(3+);2-isocyano-2-methylpropane;bis(2-phenylpyridine);trifluoromethanesulfonic acid is O=S(=O)(O)C(F)(F)F.[C-]#[N+]C(C)(C)C.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium(3+);2-isocyano-2-methylpropane;bis(2-phenylpyridine);trifluoromethanesulfonic acid?
The InChIKey is VMHPGZJDPVJSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H8N.C5H9N.CHF3O3S.Ir/c2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-5(2,3)6-4;2-1(3,4)8(5,6)7;/h2*1-6,8-9H;1-3H3;(H,5,6,7);/q2*-1;;;+3.
What are the key properties of iridium(3+);2-isocyano-2-methylpropane;bis(2-phenylpyridine);trifluoromethanesulfonic acid?
iridium(3+);2-isocyano-2-methylpropane;bis(2-phenylpyridine);trifluoromethanesulfonic acid has a molecular weight of 733.81 g/mol, XLogP of 7.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);2-isocyano-2-methylpropane;bis(2-phenylpyridine);trifluoromethanesulfonic acid is sourced from PubChem (CID 58037235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).