[6-(3-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(4-pentan-3-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide

C44H53IrN3OSi-2 — CID 155611441

About [6-(3-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(4-pentan-3-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide

[6-(3-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(4-pentan-3-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 155611441) has the molecular formula C44H53IrN3OSi-2 and a molecular weight of 860.23 g/mol. Its IUPAC name is [6-(3-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(4-pentan-3-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

• Compound Name: [6-(3-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(4-pentan-3-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• PubChem CID: 155611441
• Molecular Formula: C44H53IrN3OSi-2
• Molecular Weight: 860.23 g/mol
• Exact Mass: 860.36
• IUPAC Name: [6-(3-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(4-pentan-3-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• SMILES: CC(C)Cc1cc(-c2[c-]ccc(C(C)(C)C)c2)ncc1[Si](C)(C)C.CCC(CC)c1ccnc(-c2[c-]ccc3c2oc2nc(C)ccc23)c1.[Ir]
• InChI: InChI=1S/C22H21N2O.C22H32NSi.Ir/c1-4-15(5-2)16-11-12-23-20(13-16)19-8-6-7-17-18-10-9-14(3)24-22(18)25-21(17)19;1-16(2)12-18-14-20(23-15-21(18)24(6,7)8)17-10-9-11-19(13-17)22(3,4)5;/h6-7,9-13,15H,4-5H2,1-3H3;9,11,13-16H,12H2,1-8H3;/q2*-1
• InChIKey: MGHGJKONIXTXGE-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.23
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 [6-(3-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(4-pentan-3-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The IUPAC name of [6-(3-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(4-pentan-3-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 155611441) is [6-(3-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(4-pentan-3-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

What is the SMILES notation for [6-(3-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(4-pentan-3-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The canonical SMILES for [6-(3-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(4-pentan-3-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is CC(C)Cc1cc(-c2[c-]ccc(C(C)(C)C)c2)ncc1[Si](C)(C)C.CCC(CC)c1ccnc(-c2[c-]ccc3c2oc2nc(C)ccc23)c1.[Ir].

What is the InChIKey of [6-(3-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(4-pentan-3-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The InChIKey is MGHGJKONIXTXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N2O.C22H32NSi.Ir/c1-4-15(5-2)16-11-12-23-20(13-16)19-8-6-7-17-18-10-9-14(3)24-22(18)25-21(17)19;1-16(2)12-18-14-20(23-15-21(18)24(6,7)8)17-10-9-11-19(13-17)22(3,4)5;/h6-7,9-13,15H,4-5H2,1-3H3;9,11,13-16H,12H2,1-8H3;/q2*-1;.

What are the key properties of [6-(3-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(4-pentan-3-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

[6-(3-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(4-pentan-3-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 860.23 g/mol, XLogP of 11.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(4-pentan-3-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 155611441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).