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;dihydrate

C56H59B2Ir2N4O6-3 — CID 159870111

IUPACbis(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;dihydrate
SMILESCC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.CC1(C)OB(c2cccc(-c3ccccn3)c2)OC1(C)C.O.O.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C17H20BNO2.C17H19BNO2.2C11H8N.2Ir.2H2O/c2*1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h5-12H,1-4H3;5-7,9-12H,1-4H3;2*1-6,8-9H;;;2*1H2/q;3*-1;;;;
InChIKeyLCJMLTQIRTXJFI-UHFFFAOYSA-N
MW1290.17 g/mol
LogP9.34
Rot. Bonds6

About 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;dihydrate

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;dihydrate (PubChem CID 159870111) has the molecular formula C56H59B2Ir2N4O6-3 and a molecular weight of 1290.17 g/mol. Its IUPAC name is 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;dihydrate.

Molecular Properties

Compound Namebis(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;dihydrate
PubChem CID159870111
Molecular FormulaC56H59B2Ir2N4O6-3
Molecular Weight1290.17 g/mol
Exact Mass1291.39
IUPAC Namebis(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;dihydrate
SMILESCC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.CC1(C)OB(c2cccc(-c3ccccn3)c2)OC1(C)C.O.O.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C17H20BNO2.C17H19BNO2.2C11H8N.2Ir.2H2O/c2*1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h5-12H,1-4H3;5-7,9-12H,1-4H3;2*1-6,8-9H;;;2*1H2/q;3*-1;;;;
InChIKeyLCJMLTQIRTXJFI-UHFFFAOYSA-N
XLogP9.34
TPSA151.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001290.17
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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;dihydrate with MolForge

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Related Compounds

bis(iridium);bis(2-phenylpyridine);2-phenyl-4-pyridin-2-ylpyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 159353497
bis(2-(3-bromobenzene-6-id-1-yl)pyridine);1-bromo-3-(3-bromophenyl)benzene;bis(3-[3-(3-bromophenyl)phenyl]benzaldehyde);(3-formylphenyl)boronic acid;iridium(3+);2-phenylpyridine;bis(3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzaldehyde);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 162023204
bis(4,5-dimethyl-2-phenylpyridine);bis(iridium);methanol;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 158354543
iridium;tris(2-phenylpyridine)
CID 23386734
2-(3-bromobenzene-6-id-1-yl)pyridine;13,13-dimethyl-5-(3-pyridin-2-ylbenzene-4-id-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;13,13-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;platinum
CID 158232386
2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
CID 151939850
2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 67462514
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 57416227
chloroplatinum(1+);2-phenylpyridine;2-phenylpyridine
CID 54698144
4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine
CID 169036239
2,4-diphenyl-6-[3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]phenyl]pyrimidine
CID 140745947
bis(chloroiridium(2+));tetrakis(2-phenylpyridine)
CID 54724512

Frequently Asked Questions

What is the IUPAC name of 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;dihydrate?
The IUPAC name of 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;dihydrate (CID 159870111) is 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;dihydrate.
What is the SMILES notation for 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;dihydrate?
The canonical SMILES for 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;dihydrate is CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.CC1(C)OB(c2cccc(-c3ccccn3)c2)OC1(C)C.O.O.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 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;dihydrate?
The InChIKey is LCJMLTQIRTXJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BNO2.C17H19BNO2.2C11H8N.2Ir.2H2O/c2*1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h5-12H,1-4H3;5-7,9-12H,1-4H3;2*1-6,8-9H;;;2*1H2/q;3*-1;;;;.
What are the key properties of 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;dihydrate?
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;dihydrate has a molecular weight of 1290.17 g/mol, XLogP of 9.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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;dihydrate is sourced from PubChem (CID 159870111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).