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

C30H40IrNO3- — CID 170528305

IUPAC2-(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
SMILESCCC1(CC)CCC2CC(CC)(CC)C(O)C2C1O.[Ir].[c-]1c(-c2ccccn2)oc2ccccc12
InChIInChI=1S/C17H32O2.C13H8NO.Ir/c1-5-16(6-2)10-9-12-11-17(7-3,8-4)15(19)13(12)14(16)18;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h12-15,18-19H,5-11H2,1-4H3;1-8H;/q;-1;
InChIKeyWAPBLQDEFQZBRR-UHFFFAOYSA-N
MW654.87 g/mol
LogP7.04
Rot. Bonds5

About 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

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 (PubChem CID 170528305) has the molecular formula C30H40IrNO3- and a molecular weight of 654.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID170528305
Molecular FormulaC30H40IrNO3-
Molecular Weight654.87 g/mol
Exact Mass655.26
IUPAC Name2-(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
SMILESCCC1(CC)CCC2CC(CC)(CC)C(O)C2C1O.[Ir].[c-]1c(-c2ccccn2)oc2ccccc12
InChIInChI=1S/C17H32O2.C13H8NO.Ir/c1-5-16(6-2)10-9-12-11-17(7-3,8-4)15(19)13(12)14(16)18;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h12-15,18-19H,5-11H2,1-4H3;1-8H;/q;-1;
InChIKeyWAPBLQDEFQZBRR-UHFFFAOYSA-N
XLogP7.04
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.87
LogP ≤ 57.04
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-tetraethyl-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;2,2,7,7-tetraethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol
CID 170528079
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
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
7-cyclopentyl-2-phenylquinoline;iridium;2,2,7,7-tetraethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol
CID 170528122
iridium;2-phenylpyridine;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
CID 170527408
iridium;8-methyl-3-phenylisoquinoline;3,3,6,6-tetraethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol
CID 170527334
3-(3,5-dimethylbenzene-6-id-1-yl)-6-ethylisoquinoline;iridium;2,2,5,5-tetraethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol
CID 170527619
2-(3-ethyl-3-methylcyclohexa-1,5-dien-1-yl)pyridine
CID 163498607
propane;2-pyridin-2-ylpyridine
CID 158168510
iridium;7-methyl-3-phenylisoquinoline;2,2,9,9-tetraethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
CID 170527816
1-(4-pyridin-2-ylpyrimidin-2-yl)cyclopropan-1-amine
CID 116903588
2-ethyl-2-methyl-3-pyridin-2-ylcyclobutan-1-ol
CID 81416223

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(CC)CCC2CC(CC)(CC)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-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol?
The InChIKey is WAPBLQDEFQZBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2.C13H8NO.Ir/c1-5-16(6-2)10-9-12-11-17(7-3,8-4)15(19)13(12)14(16)18;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h12-15,18-19H,5-11H2,1-4H3;1-8H;/q;-1;.
What are the key properties of 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?
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 has a molecular weight of 654.87 g/mol, XLogP of 7.04, 5 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-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol is sourced from PubChem (CID 170528305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).