iridium(3+);2-methyl-6-phenylpyridine;2-methyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine

C47H50B2IrN3O4 — CID 59800896

IUPACiridium(3+);2-methyl-6-phenylpyridine;2-methyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
SMILESCC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.Cc1cccc(-c2[c-]ccc(B3OC(C)(C)C(C)(C)O3)c2)n1.Cc1cccc(-c2[c-]cccc2)n1.[Ir+3]
InChIInChI=1S/C18H21BNO2.C17H19BNO2.C12H10N.Ir/c1-13-8-6-11-16(20-13)14-9-7-10-15(12-14)19-21-17(2,3)18(4,5)22-19;1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h6-8,10-12H,1-5H3;5-7,9-12H,1-4H3;2-7,9H,1H3;/q3*-1;+3
InChIKeyWGKJXWUZRMHOHH-UHFFFAOYSA-N
MW934.77 g/mol
LogP8.86
Rot. Bonds5

About iridium(3+);2-methyl-6-phenylpyridine;2-methyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine

iridium(3+);2-methyl-6-phenylpyridine;2-methyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine (PubChem CID 59800896) has the molecular formula C47H50B2IrN3O4 and a molecular weight of 934.77 g/mol. Its IUPAC name is iridium(3+);2-methyl-6-phenylpyridine;2-methyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Nameiridium(3+);2-methyl-6-phenylpyridine;2-methyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
PubChem CID59800896
Molecular FormulaC47H50B2IrN3O4
Molecular Weight934.77 g/mol
Exact Mass935.36
IUPAC Nameiridium(3+);2-methyl-6-phenylpyridine;2-methyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
SMILESCC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.Cc1cccc(-c2[c-]ccc(B3OC(C)(C)C(C)(C)O3)c2)n1.Cc1cccc(-c2[c-]cccc2)n1.[Ir+3]
InChIInChI=1S/C18H21BNO2.C17H19BNO2.C12H10N.Ir/c1-13-8-6-11-16(20-13)14-9-7-10-15(12-14)19-21-17(2,3)18(4,5)22-19;1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h6-8,10-12H,1-5H3;5-7,9-12H,1-4H3;2-7,9H,1H3;/q3*-1;+3
InChIKeyWGKJXWUZRMHOHH-UHFFFAOYSA-N
XLogP8.86
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.77
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze iridium(3+);2-methyl-6-phenylpyridine;2-methyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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

Iridium;tris(2-phenylpyridine)
CID 23386734
(2-(4-methyl-5-phenyl-2-pyridinyl-kappaN)phenyl-kappaC)bis(2-(2-pyridinyl-kappaN)phenyl-kappaC) Iridium
CID 59546880
fac-Ir(2-phenylpyridyl)3
CID 59117881
4'-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2,2':6',2''-terpyridine
CID 102315200
Bis(iridium);bis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;trifluoromethanesulfonate;dihydrate
CID 158469151
2,6-Bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine
CID 100962747
4,4'-bis(Bpin)-2,2'-bipyridine
CID 122228351
4,4,5,5-Tetramethyl-8',8'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dioxa-2-boranuidacyclopentane-2,9'-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
CID 139183272
BP-Tpy
CID 139188218
difluoro-[3-methyl-2-[(Z)-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane
CID 177457065
2-(4-Ethenylbenzene-6-id-1-yl)pyridine;iridium(3+);bis(2-phenylpyridine)
CID 57599286
Iridium(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 57599369

Frequently Asked Questions

What is the IUPAC name of iridium(3+);2-methyl-6-phenylpyridine;2-methyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine?
The IUPAC name of iridium(3+);2-methyl-6-phenylpyridine;2-methyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine (CID 59800896) is iridium(3+);2-methyl-6-phenylpyridine;2-methyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine.
What is the SMILES notation for iridium(3+);2-methyl-6-phenylpyridine;2-methyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for iridium(3+);2-methyl-6-phenylpyridine;2-methyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine is CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.Cc1cccc(-c2[c-]ccc(B3OC(C)(C)C(C)(C)O3)c2)n1.Cc1cccc(-c2[c-]cccc2)n1.[Ir+3].
What is the InChIKey of iridium(3+);2-methyl-6-phenylpyridine;2-methyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine?
The InChIKey is WGKJXWUZRMHOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BNO2.C17H19BNO2.C12H10N.Ir/c1-13-8-6-11-16(20-13)14-9-7-10-15(12-14)19-21-17(2,3)18(4,5)22-19;1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h6-8,10-12H,1-5H3;5-7,9-12H,1-4H3;2-7,9H,1H3;/q3*-1;+3.
What are the key properties of iridium(3+);2-methyl-6-phenylpyridine;2-methyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine?
iridium(3+);2-methyl-6-phenylpyridine;2-methyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine has a molecular weight of 934.77 g/mol, XLogP of 8.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);2-methyl-6-phenylpyridine;2-methyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 59800896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).