iridium(3+);bis(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

C53H61B3IrN3O6 — CID 59800867

IUPACiridium(3+);bis(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-]ccc(B3OC(C)(C)C(C)(C)O3)c2)n1.[Ir+3]
InChIInChI=1S/2C18H21BNO2.C17H19BNO2.Ir/c2*1-13-8-6-11-16(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;/h2*6-8,10-12H,1-5H3;5-7,9-12H,1-4H3;/q3*-1;+3
InChIKeyBVZHRXKYWJIJCD-UHFFFAOYSA-N
MW1060.74 g/mol
LogP9.16
Rot. Bonds6

About iridium(3+);bis(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+);bis(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 59800867) has the molecular formula C53H61B3IrN3O6 and a molecular weight of 1060.74 g/mol. Its IUPAC name is iridium(3+);bis(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+);bis(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 CID59800867
Molecular FormulaC53H61B3IrN3O6
Molecular Weight1060.74 g/mol
Exact Mass1061.45
IUPAC Nameiridium(3+);bis(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-]ccc(B3OC(C)(C)C(C)(C)O3)c2)n1.[Ir+3]
InChIInChI=1S/2C18H21BNO2.C17H19BNO2.Ir/c2*1-13-8-6-11-16(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;/h2*6-8,10-12H,1-5H3;5-7,9-12H,1-4H3;/q3*-1;+3
InChIKeyBVZHRXKYWJIJCD-UHFFFAOYSA-N
XLogP9.16
TPSA94.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001060.74
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze iridium(3+);bis(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

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Related Compounds

6,6'-(4,4'-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,1'-biphenyl]-2,2'-diyl)bis(3-fluoropyridine)
CID 155908883
4-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-2,6-di(pyridin-2-yl)pyridine
CID 102147972
4'-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2,2':6',2''-terpyridine
CID 102315200
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
BP-Tpy
CID 139188218
2-[2-Fluoro-1-pyridin-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 171111997
difluoro-[2-[(Z)-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]methyl]-3-methyl-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane
CID 177385762
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
6-(2-Pyridyl)pyridine-2-boronic acid pinacol ester
CID 45786290
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2,2'-bipyridine
CID 45786527
Tris(2-(4-tert-butylphenyl)pyridine)iridium
CID 57599300

Frequently Asked Questions

What is the IUPAC name of iridium(3+);bis(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+);bis(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 59800867) is iridium(3+);bis(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+);bis(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+);bis(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-]ccc(B3OC(C)(C)C(C)(C)O3)c2)n1.[Ir+3].
What is the InChIKey of iridium(3+);bis(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 BVZHRXKYWJIJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H21BNO2.C17H19BNO2.Ir/c2*1-13-8-6-11-16(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;/h2*6-8,10-12H,1-5H3;5-7,9-12H,1-4H3;/q3*-1;+3.
What are the key properties of iridium(3+);bis(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+);bis(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 1060.74 g/mol, XLogP of 9.16, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);bis(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 59800867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).