iridium;trimethyl-(6-phenyl-3-pyridinyl)silane;trimethyl-[6-(4-propan-2-yl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]silane

C37H40IrN2SSi2-2 — CID 164832449

About iridium;trimethyl-(6-phenyl-3-pyridinyl)silane;trimethyl-[6-(4-propan-2-yl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]silane

iridium;trimethyl-(6-phenyl-3-pyridinyl)silane;trimethyl-[6-(4-propan-2-yl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]silane (PubChem CID 164832449) has the molecular formula C37H40IrN2SSi2-2 and a molecular weight of 793.20 g/mol. Its IUPAC name is iridium;trimethyl-(6-phenyl-3-pyridinyl)silane;trimethyl-[6-(4-propan-2-yl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]silane.

Molecular Properties

• Compound Name: iridium;trimethyl-(6-phenyl-3-pyridinyl)silane;trimethyl-[6-(4-propan-2-yl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]silane
• PubChem CID: 164832449
• Molecular Formula: C37H40IrN2SSi2-2
• Molecular Weight: 793.20 g/mol
• Exact Mass: 793.21
• IUPAC Name: iridium;trimethyl-(6-phenyl-3-pyridinyl)silane;trimethyl-[6-(4-propan-2-yl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]silane
• SMILES: CC(C)c1ccnc(-c2[c-]ccc3c2sc2cc([Si](C)(C)C)ccc23)c1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
• InChI: InChI=1S/C23H24NSSi.C14H16NSi.Ir/c1-15(2)16-11-12-24-21(13-16)20-8-6-7-19-18-10-9-17(26(3,4)5)14-22(18)25-23(19)20;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h6-7,9-15H,1-5H3;4-7,9-11H,1-3H3;/q2*-1
• InChIKey: KFUPHROIUOFJLD-UHFFFAOYSA-N
• XLogP: 9.68
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.20
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;trimethyl-(6-phenyl-3-pyridinyl)silane;trimethyl-[6-(4-propan-2-yl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]silane?

The IUPAC name of iridium;trimethyl-(6-phenyl-3-pyridinyl)silane;trimethyl-[6-(4-propan-2-yl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]silane (CID 164832449) is iridium;trimethyl-(6-phenyl-3-pyridinyl)silane;trimethyl-[6-(4-propan-2-yl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]silane.

What is the SMILES notation for iridium;trimethyl-(6-phenyl-3-pyridinyl)silane;trimethyl-[6-(4-propan-2-yl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]silane?

The canonical SMILES for iridium;trimethyl-(6-phenyl-3-pyridinyl)silane;trimethyl-[6-(4-propan-2-yl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]silane is CC(C)c1ccnc(-c2[c-]ccc3c2sc2cc([Si](C)(C)C)ccc23)c1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].

What is the InChIKey of iridium;trimethyl-(6-phenyl-3-pyridinyl)silane;trimethyl-[6-(4-propan-2-yl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]silane?

The InChIKey is KFUPHROIUOFJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24NSSi.C14H16NSi.Ir/c1-15(2)16-11-12-24-21(13-16)20-8-6-7-19-18-10-9-17(26(3,4)5)14-22(18)25-23(19)20;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h6-7,9-15H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;.

What are the key properties of iridium;trimethyl-(6-phenyl-3-pyridinyl)silane;trimethyl-[6-(4-propan-2-yl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]silane?

iridium;trimethyl-(6-phenyl-3-pyridinyl)silane;trimethyl-[6-(4-propan-2-yl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]silane has a molecular weight of 793.20 g/mol, XLogP of 9.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;trimethyl-(6-phenyl-3-pyridinyl)silane;trimethyl-[6-(4-propan-2-yl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]silane is sourced from PubChem (CID 164832449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).