5-[2,6-di(propan-2-yl)phenyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

C35H38BIrN4O- — CID 162494067

IUPAC5-[2,6-di(propan-2-yl)phenyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
SMILESCC(C)c1cccc(C(C)C)c1B1N(C)c2cccc(O)c2-c2nccn21.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir]
InChIInChI=1S/C22H26BN3O.C13H12N.Ir/c1-14(2)16-8-6-9-17(15(3)4)21(16)23-25(5)18-10-7-11-19(27)20(18)22-24-12-13-26(22)23;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h6-15,27H,1-5H3;3-6,8-9H,1-2H3;/q;-1;/i;1D3,2D3;
InChIKeyQDMMJLBMIPBUET-RUHQGNAASA-N
MW739.78 g/mol
LogP7.36
Rot. Bonds6

About 5-[2,6-di(propan-2-yl)phenyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

5-[2,6-di(propan-2-yl)phenyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (PubChem CID 162494067) has the molecular formula C35H38BIrN4O- and a molecular weight of 739.78 g/mol. Its IUPAC name is 5-[2,6-di(propan-2-yl)phenyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Name5-[2,6-di(propan-2-yl)phenyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
PubChem CID162494067
Molecular FormulaC35H38BIrN4O-
Molecular Weight739.78 g/mol
Exact Mass740.32
IUPAC Name5-[2,6-di(propan-2-yl)phenyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
SMILESCC(C)c1cccc(C(C)C)c1B1N(C)c2cccc(O)c2-c2nccn21.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir]
InChIInChI=1S/C22H26BN3O.C13H12N.Ir/c1-14(2)16-8-6-9-17(15(3)4)21(16)23-25(5)18-10-7-11-19(27)20(18)22-24-12-13-26(22)23;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h6-15,27H,1-5H3;3-6,8-9H,1-2H3;/q;-1;/i;1D3,2D3;
InChIKeyQDMMJLBMIPBUET-RUHQGNAASA-N
XLogP7.36
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.78
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2,6-di(propan-2-yl)phenyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine 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

5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium
CID 162493991
iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 167377374
iridium;methanol;bis(2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine)
CID 156686859
2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 164827024
5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine
CID 155616300
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
2-[4-(2,6-dimethylphenyl)-2-phenyl-7H-1-benzofuran-7-id-6-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 170517125
2-[2,6-di(propan-2-yl)phenyl]-1,3,4-trimethyl-1,3,2-benzodiazaborole
CID 166020394
CID 162454734
CID 162454734
2-(3H-dibenzothiophen-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 156659530
1-(2,6-dimethylphenyl)-2-(4-methylbenzene-6-id-1-yl)imidazole;iridium
CID 58750753
CID 171043733
CID 171043733

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-di(propan-2-yl)phenyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?
The IUPAC name of 5-[2,6-di(propan-2-yl)phenyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (CID 162494067) is 5-[2,6-di(propan-2-yl)phenyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.
What is the SMILES notation for 5-[2,6-di(propan-2-yl)phenyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for 5-[2,6-di(propan-2-yl)phenyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is CC(C)c1cccc(C(C)C)c1B1N(C)c2cccc(O)c2-c2nccn21.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir].
What is the InChIKey of 5-[2,6-di(propan-2-yl)phenyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?
The InChIKey is QDMMJLBMIPBUET-RUHQGNAASA-N. The full InChI is InChI=1S/C22H26BN3O.C13H12N.Ir/c1-14(2)16-8-6-9-17(15(3)4)21(16)23-25(5)18-10-7-11-19(27)20(18)22-24-12-13-26(22)23;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h6-15,27H,1-5H3;3-6,8-9H,1-2H3;/q;-1;/i;1D3,2D3;.
What are the key properties of 5-[2,6-di(propan-2-yl)phenyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?
5-[2,6-di(propan-2-yl)phenyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 739.78 g/mol, XLogP of 7.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-di(propan-2-yl)phenyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 162494067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).