[(1S,2S)-2-azanidyl-1,2-diphenylethyl]-methylsulfonylazanide;carbanide;iridium;trifluoromethanesulfonate

C17H19F3IrN2O5S2-4 — CID 134940314

IUPAC[(1S,2S)-2-azanidyl-1,2-diphenylethyl]-methylsulfonylazanide;carbanide;iridium;trifluoromethanesulfonate
SMILESCS(=O)(=O)[N-][C@@H](c1ccccc1)[C@@H]([NH-])c1ccccc1.O=S(=O)([O-])C(F)(F)F.[CH3-].[Ir]
InChIInChI=1S/C15H16N2O2S.CHF3O3S.CH3.Ir/c1-20(18,19)17-15(13-10-6-3-7-11-13)14(16)12-8-4-2-5-9-12;2-1(3,4)8(5,6)7;;/h2-11,14-16H,1H3;(H,5,6,7);1H3;/q-2;;-1;/p-1/t14-,15-;;;/m0.../s1
InChIKeyPAUBJGIDPRCLPO-CEHYLXJWSA-M
MW644.69 g/mol
LogP4.35
Rot. Bonds5

About [(1S,2S)-2-azanidyl-1,2-diphenylethyl]-methylsulfonylazanide;carbanide;iridium;trifluoromethanesulfonate

[(1S,2S)-2-azanidyl-1,2-diphenylethyl]-methylsulfonylazanide;carbanide;iridium;trifluoromethanesulfonate (PubChem CID 134940314) has the molecular formula C17H19F3IrN2O5S2-4 and a molecular weight of 644.69 g/mol. Its IUPAC name is [(1S,2S)-2-azanidyl-1,2-diphenylethyl]-methylsulfonylazanide;carbanide;iridium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1S,2S)-2-azanidyl-1,2-diphenylethyl]-methylsulfonylazanide;carbanide;iridium;trifluoromethanesulfonate
PubChem CID134940314
Molecular FormulaC17H19F3IrN2O5S2-4
Molecular Weight644.69 g/mol
Exact Mass645.03
IUPAC Name[(1S,2S)-2-azanidyl-1,2-diphenylethyl]-methylsulfonylazanide;carbanide;iridium;trifluoromethanesulfonate
SMILESCS(=O)(=O)[N-][C@@H](c1ccccc1)[C@@H]([NH-])c1ccccc1.O=S(=O)([O-])C(F)(F)F.[CH3-].[Ir]
InChIInChI=1S/C15H16N2O2S.CHF3O3S.CH3.Ir/c1-20(18,19)17-15(13-10-6-3-7-11-13)14(16)12-8-4-2-5-9-12;2-1(3,4)8(5,6)7;;/h2-11,14-16H,1H3;(H,5,6,7);1H3;/q-2;;-1;/p-1/t14-,15-;;;/m0.../s1
InChIKeyPAUBJGIDPRCLPO-CEHYLXJWSA-M
XLogP4.35
TPSA129.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.69
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

CID 24808888
CID 24808888
(2-azanidyl-1,2-diphenylethyl)-methylsulfonylazanide;1-methyl-4-propan-2-ylbenzene;osmium(2+)
CID 131841385
(2-azanidyl-1,2-diphenylethyl)-methylsulfonylazanide;1-methyl-4-propan-2-ylbenzene;ruthenium(2+)
CID 178184233
[(1R,2R)-2-azanidyl-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;1,2,3,4,5,6-hexamethylbenzene;ruthenium(2+)
CID 11157905
[(2S)-2-azanidyl-1,2-diphenylethyl]-(2,4,6-trimethylphenyl)sulfonylazanide;carbanide;chlororuthenium(3+)
CID 170545426
(2-azanidyl-1,2-diphenylethyl)-(4-methylphenyl)sulfonylazanide;1-methyl-4-propan-2-ylbenzene;osmium(2+)
CID 131841386
(2-azanidyl-1,2-diphenylethyl)-[(2,3,4,5,6-pentamethylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
CID 59537294
iodobenzene;trifluoromethanesulfonate
CID 18458510
(2-azanidyl-1,2-diphenylethyl)-(4-fluorophenyl)sulfonylazanide;1-methyl-4-propan-2-ylbenzene;osmium(2+)
CID 131841387
(2-azanidyl-1,2-diphenylethyl)-[(2,6-difluorophenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
CID 59537521
(2-azanidyl-1,2-diphenylethyl)-[(3-tert-butylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
CID 59537316
(2-azanidyl-1,2-diphenylethyl)-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
CID 59537741

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-azanidyl-1,2-diphenylethyl]-methylsulfonylazanide;carbanide;iridium;trifluoromethanesulfonate?
The IUPAC name of [(1S,2S)-2-azanidyl-1,2-diphenylethyl]-methylsulfonylazanide;carbanide;iridium;trifluoromethanesulfonate (CID 134940314) is [(1S,2S)-2-azanidyl-1,2-diphenylethyl]-methylsulfonylazanide;carbanide;iridium;trifluoromethanesulfonate.
What is the SMILES notation for [(1S,2S)-2-azanidyl-1,2-diphenylethyl]-methylsulfonylazanide;carbanide;iridium;trifluoromethanesulfonate?
The canonical SMILES for [(1S,2S)-2-azanidyl-1,2-diphenylethyl]-methylsulfonylazanide;carbanide;iridium;trifluoromethanesulfonate is CS(=O)(=O)[N-][C@@H](c1ccccc1)[C@@H]([NH-])c1ccccc1.O=S(=O)([O-])C(F)(F)F.[CH3-].[Ir].
What is the InChIKey of [(1S,2S)-2-azanidyl-1,2-diphenylethyl]-methylsulfonylazanide;carbanide;iridium;trifluoromethanesulfonate?
The InChIKey is PAUBJGIDPRCLPO-CEHYLXJWSA-M. The full InChI is InChI=1S/C15H16N2O2S.CHF3O3S.CH3.Ir/c1-20(18,19)17-15(13-10-6-3-7-11-13)14(16)12-8-4-2-5-9-12;2-1(3,4)8(5,6)7;;/h2-11,14-16H,1H3;(H,5,6,7);1H3;/q-2;;-1;/p-1/t14-,15-;;;/m0.../s1.
What are the key properties of [(1S,2S)-2-azanidyl-1,2-diphenylethyl]-methylsulfonylazanide;carbanide;iridium;trifluoromethanesulfonate?
[(1S,2S)-2-azanidyl-1,2-diphenylethyl]-methylsulfonylazanide;carbanide;iridium;trifluoromethanesulfonate has a molecular weight of 644.69 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-azanidyl-1,2-diphenylethyl]-methylsulfonylazanide;carbanide;iridium;trifluoromethanesulfonate is sourced from PubChem (CID 134940314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).