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

C55H46BIr2N5O2-4 — CID 159353497

IUPACbis(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
SMILESCC1(C)OB(c2ccnc(-c3[c-]cccc3)c2)OC1(C)C.[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccn2)ccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C17H19BNO2.C16H11N2.2C11H8N.2Ir/c1-16(2)17(3,4)21-18(20-16)14-10-11-19-15(12-14)13-8-6-5-7-9-13;1-2-6-13(7-3-1)16-12-14(9-11-18-16)15-8-4-5-10-17-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h5-8,10-12H,1-4H3;1-6,8-12H;2*1-6,8-9H;;/q4*-1;;
InChIKeyHDTCNFOOQLQNDD-UHFFFAOYSA-N
MW1204.25 g/mol
LogP11.55
Rot. Bonds6

About 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

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 (PubChem CID 159353497) has the molecular formula C55H46BIr2N5O2-4 and a molecular weight of 1204.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID159353497
Molecular FormulaC55H46BIr2N5O2-4
Molecular Weight1204.25 g/mol
Exact Mass1205.30
IUPAC Namebis(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
SMILESCC1(C)OB(c2ccnc(-c3[c-]cccc3)c2)OC1(C)C.[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccn2)ccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C17H19BNO2.C16H11N2.2C11H8N.2Ir/c1-16(2)17(3,4)21-18(20-16)14-10-11-19-15(12-14)13-8-6-5-7-9-13;1-2-6-13(7-3-1)16-12-14(9-11-18-16)15-8-4-5-10-17-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h5-8,10-12H,1-4H3;1-6,8-12H;2*1-6,8-9H;;/q4*-1;;
InChIKeyHDTCNFOOQLQNDD-UHFFFAOYSA-N
XLogP11.55
TPSA82.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001204.25
LogP ≤ 511.55
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'}

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Related Compounds

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
iridium;4-(5-methyl-2-pyridinyl)-2-phenylpyridine;2-phenylpyridine
CID 166035043
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-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
CID 151939850
2,6-dipyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 102315200
tetrakis(iridium);tetrakis(2-phenylpyridine);2-(2-phenyl-4-pyridinyl)pyrazine;2-phenyl-4-pyridin-2-ylpyridine;2-phenyl-4-pyridin-3-ylpyridine;2-(2-phenyl-4-pyridinyl)pyrimidine
CID 160547600
iridium;2-(2-methylphenyl)-4-phenylpyridine;2-phenylpyridine
CID 166502440
bis(chloroiridium(2+));tetrakis(2-phenylpyridine)
CID 54724512
4-ethyl-2-(4-ethyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine)
CID 172511088
iridium;2-phenylpyridine;5,5,7,7-tetramethyl-3-phenyl-6H-cyclopenta[c]pyridine
CID 140677107
chlorozinc(1+);2-phenylpyridine
CID 59773311

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(c2ccnc(-c3[c-]cccc3)c2)OC1(C)C.[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccn2)ccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 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?
The InChIKey is HDTCNFOOQLQNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BNO2.C16H11N2.2C11H8N.2Ir/c1-16(2)17(3,4)21-18(20-16)14-10-11-19-15(12-14)13-8-6-5-7-9-13;1-2-6-13(7-3-1)16-12-14(9-11-18-16)15-8-4-5-10-17-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h5-8,10-12H,1-4H3;1-6,8-12H;2*1-6,8-9H;;/q4*-1;;.
What are the key properties of 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?
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 has a molecular weight of 1204.25 g/mol, XLogP of 11.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159353497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).