2-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)-4-pyridin-4-ylpyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid

C34H32IrN3O3Si- — CID 153433055

IUPAC2-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)-4-pyridin-4-ylpyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid
SMILESC[Si]1(C)c2ccccc2Oc2cc[c-]c(-c3cc(-c4ccncc4)ccn3)c21.Cc1nc(C(=O)O)c(C)c(C)c1C.[Ir]
InChIInChI=1S/C24H19N2OSi.C10H13NO2.Ir/c1-28(2)23-9-4-3-7-21(23)27-22-8-5-6-19(24(22)28)20-16-18(12-15-26-20)17-10-13-25-14-11-17;1-5-6(2)8(4)11-9(7(5)3)10(12)13;/h3-5,7-16H,1-2H3;1-4H3,(H,12,13);/q-1;;
InChIKeyKFYLTAGFRZCWLE-UHFFFAOYSA-N
MW750.95 g/mol
LogP6.55
Rot. Bonds3

About 2-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)-4-pyridin-4-ylpyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid

2-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)-4-pyridin-4-ylpyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid (PubChem CID 153433055) has the molecular formula C34H32IrN3O3Si- and a molecular weight of 750.95 g/mol. Its IUPAC name is 2-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)-4-pyridin-4-ylpyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)-4-pyridin-4-ylpyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid
PubChem CID153433055
Molecular FormulaC34H32IrN3O3Si-
Molecular Weight750.95 g/mol
Exact Mass751.18
IUPAC Name2-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)-4-pyridin-4-ylpyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid
SMILESC[Si]1(C)c2ccccc2Oc2cc[c-]c(-c3cc(-c4ccncc4)ccn3)c21.Cc1nc(C(=O)O)c(C)c(C)c1C.[Ir]
InChIInChI=1S/C24H19N2OSi.C10H13NO2.Ir/c1-28(2)23-9-4-3-7-21(23)27-22-8-5-6-19(24(22)28)20-16-18(12-15-26-20)17-10-13-25-14-11-17;1-5-6(2)8(4)11-9(7(5)3)10(12)13;/h3-5,7-16H,1-2H3;1-4H3,(H,12,13);/q-1;;
InChIKeyKFYLTAGFRZCWLE-UHFFFAOYSA-N
XLogP6.55
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.95
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)-4-pyridin-4-ylpyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)-4-pyridin-4-ylpyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
The IUPAC name of 2-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)-4-pyridin-4-ylpyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid (CID 153433055) is 2-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)-4-pyridin-4-ylpyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid.
What is the SMILES notation for 2-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)-4-pyridin-4-ylpyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
The canonical SMILES for 2-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)-4-pyridin-4-ylpyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid is C[Si]1(C)c2ccccc2Oc2cc[c-]c(-c3cc(-c4ccncc4)ccn3)c21.Cc1nc(C(=O)O)c(C)c(C)c1C.[Ir].
What is the InChIKey of 2-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)-4-pyridin-4-ylpyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
The InChIKey is KFYLTAGFRZCWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N2OSi.C10H13NO2.Ir/c1-28(2)23-9-4-3-7-21(23)27-22-8-5-6-19(24(22)28)20-16-18(12-15-26-20)17-10-13-25-14-11-17;1-5-6(2)8(4)11-9(7(5)3)10(12)13;/h3-5,7-16H,1-2H3;1-4H3,(H,12,13);/q-1;;.
What are the key properties of 2-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)-4-pyridin-4-ylpyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
2-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)-4-pyridin-4-ylpyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid has a molecular weight of 750.95 g/mol, XLogP of 6.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)-4-pyridin-4-ylpyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid is sourced from PubChem (CID 153433055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).