carbanide;N,1-diphenyl-1-phenylmethanimine;iridium;methanesulfonic acid

C21H21IrNO3S-2 — CID 162497302

IUPACcarbanide;N,1-diphenyl-1-phenylmethanimine;iridium;methanesulfonic acid
SMILESCS(=O)(=O)O.[CH3-].[Ir].[c-]1ccccc1/C(=N/c1ccccc1)c1ccccc1
InChIInChI=1S/C19H14N.CH4O3S.CH3.Ir/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-18-14-8-3-9-15-18;1-5(2,3)4;;/h1-12,14-15H;1H3,(H,2,3,4);1H3;/q-1;;-1;/b20-19+;;;
InChIKeyRJMIQNMPOQLUCK-HVARVCSCSA-N
MW559.69 g/mol
LogP4.61
Rot. Bonds3

About carbanide;N,1-diphenyl-1-phenylmethanimine;iridium;methanesulfonic acid

carbanide;N,1-diphenyl-1-phenylmethanimine;iridium;methanesulfonic acid (PubChem CID 162497302) has the molecular formula C21H21IrNO3S-2 and a molecular weight of 559.69 g/mol. Its IUPAC name is carbanide;N,1-diphenyl-1-phenylmethanimine;iridium;methanesulfonic acid.

Molecular Properties

Compound Namecarbanide;N,1-diphenyl-1-phenylmethanimine;iridium;methanesulfonic acid
PubChem CID162497302
Molecular FormulaC21H21IrNO3S-2
Molecular Weight559.69 g/mol
Exact Mass560.09
IUPAC Namecarbanide;N,1-diphenyl-1-phenylmethanimine;iridium;methanesulfonic acid
SMILESCS(=O)(=O)O.[CH3-].[Ir].[c-]1ccccc1/C(=N/c1ccccc1)c1ccccc1
InChIInChI=1S/C19H14N.CH4O3S.CH3.Ir/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-18-14-8-3-9-15-18;1-5(2,3)4;;/h1-12,14-15H;1H3,(H,2,3,4);1H3;/q-1;;-1;/b20-19+;;;
InChIKeyRJMIQNMPOQLUCK-HVARVCSCSA-N
XLogP4.61
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.69
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-(benzhydrylideneamino)methanesulfonamide
CID 22613527
ethyl 2-[[phenyl(phenyl)methylidene]amino]acetate
CID 102188968
1-(4-chlorophenyl)-N,1-diphenylmethanimine
CID 2803926
tris(N-hexyl-1-phenyl-1-phenylmethanimine);iridium(3+)
CID 59072505
N-(3,5-dimethylphenyl)-1,1-diphenylmethanimine
CID 11033428
2-(C,N-diphenylcarbonimidoyl)-3-hydroxyinden-1-one
CID 135687056
4-(C,N-diphenylcarbonimidoyl)-N,N-diphenylaniline
CID 134172989
1,1-bis(3-methylphenyl)-N-phenylmethanimine
CID 59167245
N-[6-(methylsulfonylmethyl)-3-pyridinyl]-1,1-diphenylmethanimine
CID 86676179
but-2-en-2-ylbenzene;tungsten(2+)
CID 20767133
2-(dimethylamino)-5-[(E)-C-phenyl-N-[(N'-phenylcarbamimidoyl)amino]carbonimidoyl]benzenesulfonic acid
CID 10003202
3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-5-sulfonic acid
CID 154432622

Frequently Asked Questions

What is the IUPAC name of carbanide;N,1-diphenyl-1-phenylmethanimine;iridium;methanesulfonic acid?
The IUPAC name of carbanide;N,1-diphenyl-1-phenylmethanimine;iridium;methanesulfonic acid (CID 162497302) is carbanide;N,1-diphenyl-1-phenylmethanimine;iridium;methanesulfonic acid.
What is the SMILES notation for carbanide;N,1-diphenyl-1-phenylmethanimine;iridium;methanesulfonic acid?
The canonical SMILES for carbanide;N,1-diphenyl-1-phenylmethanimine;iridium;methanesulfonic acid is CS(=O)(=O)O.[CH3-].[Ir].[c-]1ccccc1/C(=N/c1ccccc1)c1ccccc1.
What is the InChIKey of carbanide;N,1-diphenyl-1-phenylmethanimine;iridium;methanesulfonic acid?
The InChIKey is RJMIQNMPOQLUCK-HVARVCSCSA-N. The full InChI is InChI=1S/C19H14N.CH4O3S.CH3.Ir/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-18-14-8-3-9-15-18;1-5(2,3)4;;/h1-12,14-15H;1H3,(H,2,3,4);1H3;/q-1;;-1;/b20-19+;;;.
What are the key properties of carbanide;N,1-diphenyl-1-phenylmethanimine;iridium;methanesulfonic acid?
carbanide;N,1-diphenyl-1-phenylmethanimine;iridium;methanesulfonic acid has a molecular weight of 559.69 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;N,1-diphenyl-1-phenylmethanimine;iridium;methanesulfonic acid is sourced from PubChem (CID 162497302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).