2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;2-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)pyridine;iridium

C39H32IrN2OSSi-2 — CID 153432985

IUPAC2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;2-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)pyridine;iridium
SMILESCC(C)c1ccnc(-c2[c-]ccc3c2sc2ccccc23)c1.C[Si]1(C)c2ccccc2Oc2cc[c-]c(-c3ccccn3)c21.[Ir]
InChIInChI=1S/C20H16NS.C19H16NOSi.Ir/c1-13(2)14-10-11-21-18(12-14)17-8-5-7-16-15-6-3-4-9-19(15)22-20(16)17;1-22(2)18-12-4-3-10-16(18)21-17-11-7-8-14(19(17)22)15-9-5-6-13-20-15;/h2*3-7,9-13H,1-2H3;/q2*-1;
InChIKeyGNZDNCXHYPHXRY-UHFFFAOYSA-N
MW797.07 g/mol
LogP9.51
Rot. Bonds3

About 2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;2-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)pyridine;iridium

2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;2-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)pyridine;iridium (PubChem CID 153432985) has the molecular formula C39H32IrN2OSSi-2 and a molecular weight of 797.07 g/mol. Its IUPAC name is 2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;2-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)pyridine;iridium.

Molecular Properties

Compound Name2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;2-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)pyridine;iridium
PubChem CID153432985
Molecular FormulaC39H32IrN2OSSi-2
Molecular Weight797.07 g/mol
Exact Mass797.16
IUPAC Name2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;2-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)pyridine;iridium
SMILESCC(C)c1ccnc(-c2[c-]ccc3c2sc2ccccc23)c1.C[Si]1(C)c2ccccc2Oc2cc[c-]c(-c3ccccn3)c21.[Ir]
InChIInChI=1S/C20H16NS.C19H16NOSi.Ir/c1-13(2)14-10-11-21-18(12-14)17-8-5-7-16-15-6-3-4-9-19(15)22-20(16)17;1-22(2)18-12-4-3-10-16(18)21-17-11-7-8-14(19(17)22)15-9-5-6-13-20-15;/h2*3-7,9-13H,1-2H3;/q2*-1;
InChIKeyGNZDNCXHYPHXRY-UHFFFAOYSA-N
XLogP9.51
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.07
LogP ≤ 59.51
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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Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;2-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)pyridine;iridium?
The IUPAC name of 2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;2-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)pyridine;iridium (CID 153432985) is 2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;2-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)pyridine;iridium.
What is the SMILES notation for 2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;2-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)pyridine;iridium?
The canonical SMILES for 2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;2-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)pyridine;iridium is CC(C)c1ccnc(-c2[c-]ccc3c2sc2ccccc23)c1.C[Si]1(C)c2ccccc2Oc2cc[c-]c(-c3ccccn3)c21.[Ir].
What is the InChIKey of 2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;2-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)pyridine;iridium?
The InChIKey is GNZDNCXHYPHXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16NS.C19H16NOSi.Ir/c1-13(2)14-10-11-21-18(12-14)17-8-5-7-16-15-6-3-4-9-19(15)22-20(16)17;1-22(2)18-12-4-3-10-16(18)21-17-11-7-8-14(19(17)22)15-9-5-6-13-20-15;/h2*3-7,9-13H,1-2H3;/q2*-1;.
What are the key properties of 2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;2-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)pyridine;iridium?
2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;2-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)pyridine;iridium has a molecular weight of 797.07 g/mol, XLogP of 9.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;2-(10,10-dimethyl-2H-benzo[b][1,4]benzoxasilin-2-id-1-yl)pyridine;iridium is sourced from PubChem (CID 153432985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).