[6-[7-(1-deuterio-1-phenylethyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;iridium

C54H56IrN2SSi-2 — CID 162709234

About [6-[7-(1-deuterio-1-phenylethyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;iridium

[6-[7-(1-deuterio-1-phenylethyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;iridium (PubChem CID 162709234) has the molecular formula C54H56IrN2SSi-2 and a molecular weight of 988.44 g/mol. Its IUPAC name is [6-[7-(1-deuterio-1-phenylethyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;iridium.

Molecular Properties

• Compound Name: [6-[7-(1-deuterio-1-phenylethyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;iridium
• PubChem CID: 162709234
• Molecular Formula: C54H56IrN2SSi-2
• Molecular Weight: 988.44 g/mol
• Exact Mass: 988.38
• IUPAC Name: [6-[7-(1-deuterio-1-phenylethyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;iridium
• SMILES: [2H]C(C)(c1ccccc1)c1ccc2c(c1)sc1c(-c3cc(CC(C)C)c([Si](C)(C)C)cn3)[c-]ccc12.[2H]C([2H])(c1ccnc(-c2[c-]cc(-c3ccccc3)cc2)c1)C(C)(C)C.[Ir]
• InChI: InChI=1S/C32H34NSSi.C22H22N.Ir/c1-21(2)17-25-18-29(33-20-31(25)35(4,5)6)28-14-10-13-27-26-16-15-24(19-30(26)34-32(27)28)22(3)23-11-8-7-9-12-23;1-22(2,3)16-17-13-14-23-21(15-17)20-11-9-19(10-12-20)18-7-5-4-6-8-18;/h7-13,15-16,18-22H,17H2,1-6H3;4-11,13-15H,16H2,1-3H3;/q2*-1;/i22D;16D2
• InChIKey: SBEFGOJYWCOGFR-NBHDMZSUSA-N
• XLogP: 14.61
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	988.44
LogP ≤ 5	14.61
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 [6-[7-(1-deuterio-1-phenylethyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;iridium?

The IUPAC name of [6-[7-(1-deuterio-1-phenylethyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;iridium (CID 162709234) is [6-[7-(1-deuterio-1-phenylethyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;iridium.

What is the SMILES notation for [6-[7-(1-deuterio-1-phenylethyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;iridium?

The canonical SMILES for [6-[7-(1-deuterio-1-phenylethyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;iridium is [2H]C(C)(c1ccccc1)c1ccc2c(c1)sc1c(-c3cc(CC(C)C)c([Si](C)(C)C)cn3)[c-]ccc12.[2H]C([2H])(c1ccnc(-c2[c-]cc(-c3ccccc3)cc2)c1)C(C)(C)C.[Ir].

What is the InChIKey of [6-[7-(1-deuterio-1-phenylethyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;iridium?

The InChIKey is SBEFGOJYWCOGFR-NBHDMZSUSA-N. The full InChI is InChI=1S/C32H34NSSi.C22H22N.Ir/c1-21(2)17-25-18-29(33-20-31(25)35(4,5)6)28-14-10-13-27-26-16-15-24(19-30(26)34-32(27)28)22(3)23-11-8-7-9-12-23;1-22(2,3)16-17-13-14-23-21(15-17)20-11-9-19(10-12-20)18-7-5-4-6-8-18;/h7-13,15-16,18-22H,17H2,1-6H3;4-11,13-15H,16H2,1-3H3;/q2*-1;/i22D;16D2;.

What are the key properties of [6-[7-(1-deuterio-1-phenylethyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;iridium?

[6-[7-(1-deuterio-1-phenylethyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;iridium has a molecular weight of 988.44 g/mol, XLogP of 14.61, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[7-(1-deuterio-1-phenylethyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;iridium is sourced from PubChem (CID 162709234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).