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

C27H25BIrN2O2-2 — CID 58435061

IUPACiridium;2-phenylpyridine;2-[3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
SMILESCC1OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C16H17BNO2.C11H8N.Ir/c1-12-16(2,3)20-17(19-12)14-8-6-7-13(11-14)15-9-4-5-10-18-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-6,8-12H,1-3H3;1-6,8-9H;/q2*-1;
InChIKeyIWXHSIAVOCNZST-UHFFFAOYSA-N
MW612.54 g/mol
LogP5.00
Rot. Bonds3

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

iridium;2-phenylpyridine;2-[3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine (PubChem CID 58435061) has the molecular formula C27H25BIrN2O2-2 and a molecular weight of 612.54 g/mol. Its IUPAC name is iridium;2-phenylpyridine;2-[3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Nameiridium;2-phenylpyridine;2-[3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
PubChem CID58435061
Molecular FormulaC27H25BIrN2O2-2
Molecular Weight612.54 g/mol
Exact Mass613.16
IUPAC Nameiridium;2-phenylpyridine;2-[3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
SMILESCC1OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C16H17BNO2.C11H8N.Ir/c1-12-16(2,3)20-17(19-12)14-8-6-7-13(11-14)15-9-4-5-10-18-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-6,8-12H,1-3H3;1-6,8-9H;/q2*-1;
InChIKeyIWXHSIAVOCNZST-UHFFFAOYSA-N
XLogP5.00
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.54
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4'-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2,2':6',2''-terpyridine
CID 102315200
2-(4-fluoro-3-methyl-2H-pyrrol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 71128164
2-[2-(3,3-Difluoropyrrolidin-1-yl)ethyl]-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 140726673
2,6-Bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine
CID 100962747
4-(2-Pyridyl)pyridine-2-boronic acid pinacol ester
CID 45786069
4,4'-bis(Bpin)-2,2'-bipyridine
CID 122228351
(8Z)-8-[(2E)-3-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]butylidene]-6,7-dihydro-5H-indolizine
CID 135011496
2-Pyridin-2-yl-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 138982596
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
11'-Ethyl-4,4,5,5-tetramethylspiro[1,3-dioxa-2-boranuidacyclopentane-2,8'-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene]
CID 139185347
2-But-3-enyl-6-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridinyl]pyridine
CID 164671098
Palladium(2+);bis(2-phenylpyridine)
CID 176421210

Frequently Asked Questions

What is the IUPAC name of iridium;2-phenylpyridine;2-[3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine?
The IUPAC name of iridium;2-phenylpyridine;2-[3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine (CID 58435061) is iridium;2-phenylpyridine;2-[3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine.
What is the SMILES notation for iridium;2-phenylpyridine;2-[3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for iridium;2-phenylpyridine;2-[3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine is CC1OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;2-phenylpyridine;2-[3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine?
The InChIKey is IWXHSIAVOCNZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BNO2.C11H8N.Ir/c1-12-16(2,3)20-17(19-12)14-8-6-7-13(11-14)15-9-4-5-10-18-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-6,8-12H,1-3H3;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;2-phenylpyridine;2-[3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine?
iridium;2-phenylpyridine;2-[3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine has a molecular weight of 612.54 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-phenylpyridine;2-[3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 58435061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).