2-(3H-1-benzofuran-3-id-2-yl)pyridine;iridium;2,2,6,6-tetramethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol

C26H32IrNO3- — CID 170527826

IUPAC2-(3H-1-benzofuran-3-id-2-yl)pyridine;iridium;2,2,6,6-tetramethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol
SMILESCC1(C)CCC2CC(C)(C)C(O)C2C1O.[Ir].[c-]1c(-c2ccccn2)oc2ccccc12
InChIInChI=1S/C13H8NO.C13H24O2.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-12(2)6-5-8-7-13(3,4)11(15)9(8)10(12)14;/h1-8H;8-11,14-15H,5-7H2,1-4H3;/q-1;;
InChIKeyXBEPAGGWMDTTLF-UHFFFAOYSA-N
MW598.76 g/mol
LogP5.48
Rot. Bonds1

About 2-(3H-1-benzofuran-3-id-2-yl)pyridine;iridium;2,2,6,6-tetramethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol

2-(3H-1-benzofuran-3-id-2-yl)pyridine;iridium;2,2,6,6-tetramethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol (PubChem CID 170527826) has the molecular formula C26H32IrNO3- and a molecular weight of 598.76 g/mol. Its IUPAC name is 2-(3H-1-benzofuran-3-id-2-yl)pyridine;iridium;2,2,6,6-tetramethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol.

Molecular Properties

Compound Name2-(3H-1-benzofuran-3-id-2-yl)pyridine;iridium;2,2,6,6-tetramethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol
PubChem CID170527826
Molecular FormulaC26H32IrNO3-
Molecular Weight598.76 g/mol
Exact Mass599.20
IUPAC Name2-(3H-1-benzofuran-3-id-2-yl)pyridine;iridium;2,2,6,6-tetramethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol
SMILESCC1(C)CCC2CC(C)(C)C(O)C2C1O.[Ir].[c-]1c(-c2ccccn2)oc2ccccc12
InChIInChI=1S/C13H8NO.C13H24O2.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-12(2)6-5-8-7-13(3,4)11(15)9(8)10(12)14;/h1-8H;8-11,14-15H,5-7H2,1-4H3;/q-1;;
InChIKeyXBEPAGGWMDTTLF-UHFFFAOYSA-N
XLogP5.48
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.76
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3H-1-benzofuran-3-id-2-yl)pyridine;iridium;2,2,6,6-tetramethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol with MolForge

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Related Compounds

2-(3H-1-benzofuran-3-id-2-yl)pyridine;iridium;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol
CID 170528305
2-(3H-1-benzofuran-3-id-2-yl)pyridine;iridium;2,2,7,7-tetraethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol
CID 170528079
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
CID 170527358
iridium;1-phenylisoquinoline;2,2,6,6-tetramethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol
CID 170528441
iridium;2-phenylpyridine;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
CID 170527408
N-[(2-chloro-1-benzofuran-3-yl)methyl]-3,3-dimethylcyclohexan-1-amine
CID 82760539
4-chloro-2,6-dipyridin-2-ylpyridine;platinum
CID 87267165
iridium;4-methyl-1-phenylisoquinoline;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol
CID 170527564
2,2-dimethyl-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]cyclopentan-1-ol
CID 79856114
4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2,6-dipyridin-2-ylpyridine
CID 71446578
3-(2,2-dimethylcyclopropyl)-4-pyridin-2-yl-1,2-oxazol-5-amine
CID 107001966
iridium;6-methyl-1-phenylisoquinoline;2,2,5,5-tetramethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol
CID 170527838

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzofuran-3-id-2-yl)pyridine;iridium;2,2,6,6-tetramethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol?
The IUPAC name of 2-(3H-1-benzofuran-3-id-2-yl)pyridine;iridium;2,2,6,6-tetramethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol (CID 170527826) is 2-(3H-1-benzofuran-3-id-2-yl)pyridine;iridium;2,2,6,6-tetramethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol.
What is the SMILES notation for 2-(3H-1-benzofuran-3-id-2-yl)pyridine;iridium;2,2,6,6-tetramethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol?
The canonical SMILES for 2-(3H-1-benzofuran-3-id-2-yl)pyridine;iridium;2,2,6,6-tetramethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol is CC1(C)CCC2CC(C)(C)C(O)C2C1O.[Ir].[c-]1c(-c2ccccn2)oc2ccccc12.
What is the InChIKey of 2-(3H-1-benzofuran-3-id-2-yl)pyridine;iridium;2,2,6,6-tetramethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol?
The InChIKey is XBEPAGGWMDTTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8NO.C13H24O2.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-12(2)6-5-8-7-13(3,4)11(15)9(8)10(12)14;/h1-8H;8-11,14-15H,5-7H2,1-4H3;/q-1;;.
What are the key properties of 2-(3H-1-benzofuran-3-id-2-yl)pyridine;iridium;2,2,6,6-tetramethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol?
2-(3H-1-benzofuran-3-id-2-yl)pyridine;iridium;2,2,6,6-tetramethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol has a molecular weight of 598.76 g/mol, XLogP of 5.48, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1-benzofuran-3-id-2-yl)pyridine;iridium;2,2,6,6-tetramethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol is sourced from PubChem (CID 170527826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).