iridium;7-phenyl-2-phenyl-[1]benzothiolo[2,3-d][1,3]thiazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

C34H24IrN2S2-2 — CID 164756834

IUPACiridium;7-phenyl-2-phenyl-[1]benzothiolo[2,3-d][1,3]thiazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir].[c-]1ccccc1-c1nc2sc3ccc(-c4ccccc4)cc3c2s1
InChIInChI=1S/C21H12NS2.C13H12N.Ir/c1-3-7-14(8-4-1)16-11-12-18-17(13-16)19-21(23-18)22-20(24-19)15-9-5-2-6-10-15;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h1-9,11-13H;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3;
InChIKeyQMUGFIGNMVVQOR-RUHQGNAASA-N
MW722.97 g/mol
LogP9.81
Rot. Bonds5

About iridium;7-phenyl-2-phenyl-[1]benzothiolo[2,3-d][1,3]thiazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

iridium;7-phenyl-2-phenyl-[1]benzothiolo[2,3-d][1,3]thiazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (PubChem CID 164756834) has the molecular formula C34H24IrN2S2-2 and a molecular weight of 722.97 g/mol. Its IUPAC name is iridium;7-phenyl-2-phenyl-[1]benzothiolo[2,3-d][1,3]thiazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Nameiridium;7-phenyl-2-phenyl-[1]benzothiolo[2,3-d][1,3]thiazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
PubChem CID164756834
Molecular FormulaC34H24IrN2S2-2
Molecular Weight722.97 g/mol
Exact Mass723.14
IUPAC Nameiridium;7-phenyl-2-phenyl-[1]benzothiolo[2,3-d][1,3]thiazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir].[c-]1ccccc1-c1nc2sc3ccc(-c4ccccc4)cc3c2s1
InChIInChI=1S/C21H12NS2.C13H12N.Ir/c1-3-7-14(8-4-1)16-11-12-18-17(13-16)19-21(23-18)22-20(24-19)15-9-5-2-6-10-15;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h1-9,11-13H;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3;
InChIKeyQMUGFIGNMVVQOR-RUHQGNAASA-N
XLogP9.81
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.97
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 167377374
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-phenyl-2-phenylpyridine
CID 176756153
iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[3-[4-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 164791666
2-(3-fluorobenzene-2-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine
CID 168823000
iridium;methanol;bis(2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine)
CID 156686859
iridium;2-[3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-phenyl-5-(trideuteriomethyl)-[1,3]oxazolo[5,4-d][1,3]oxazole
CID 169044016
2-(2,3-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine
CID 168823050
iridium;1-propan-2-yl-2-[8-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]benzimidazole;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156658904
tris(iridium);bis(2-(3-methylbenzene-6-id-1-yl)-5-phenylpyridine);bis(5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylpyridine;5-phenyl-2-phenylpyridine
CID 158490047
iridium;2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzothiophen-7-id-2-yl]silane
CID 155608999
iridium;5-methyl-2-phenylpyridine;trimethyl-[4-[5-(trideuteriomethyl)-2-pyridinyl]-3H-dibenzothiophen-3-id-1-yl]silane
CID 155608272
4-[dideuterio(phenyl)methyl]-5-phenyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 162708287

Frequently Asked Questions

What is the IUPAC name of iridium;7-phenyl-2-phenyl-[1]benzothiolo[2,3-d][1,3]thiazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?
The IUPAC name of iridium;7-phenyl-2-phenyl-[1]benzothiolo[2,3-d][1,3]thiazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (CID 164756834) is iridium;7-phenyl-2-phenyl-[1]benzothiolo[2,3-d][1,3]thiazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.
What is the SMILES notation for iridium;7-phenyl-2-phenyl-[1]benzothiolo[2,3-d][1,3]thiazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for iridium;7-phenyl-2-phenyl-[1]benzothiolo[2,3-d][1,3]thiazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir].[c-]1ccccc1-c1nc2sc3ccc(-c4ccccc4)cc3c2s1.
What is the InChIKey of iridium;7-phenyl-2-phenyl-[1]benzothiolo[2,3-d][1,3]thiazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?
The InChIKey is QMUGFIGNMVVQOR-RUHQGNAASA-N. The full InChI is InChI=1S/C21H12NS2.C13H12N.Ir/c1-3-7-14(8-4-1)16-11-12-18-17(13-16)19-21(23-18)22-20(24-19)15-9-5-2-6-10-15;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h1-9,11-13H;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3;.
What are the key properties of iridium;7-phenyl-2-phenyl-[1]benzothiolo[2,3-d][1,3]thiazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?
iridium;7-phenyl-2-phenyl-[1]benzothiolo[2,3-d][1,3]thiazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 722.97 g/mol, XLogP of 9.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;7-phenyl-2-phenyl-[1]benzothiolo[2,3-d][1,3]thiazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 164756834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).