[4-(2-deuteriopropan-2-yl)-6-(4-fluoro-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-naphthalen-2-yl-2,6-di(propan-2-yl)phenyl]-8-(trideuteriomethyl)imidazo[4,5-h]quinolin-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile

C68H59FIrN6OSi-2 — CID 176644326

About [4-(2-deuteriopropan-2-yl)-6-(4-fluoro-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-naphthalen-2-yl-2,6-di(propan-2-yl)phenyl]-8-(trideuteriomethyl)imidazo[4,5-h]quinolin-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile

[4-(2-deuteriopropan-2-yl)-6-(4-fluoro-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-naphthalen-2-yl-2,6-di(propan-2-yl)phenyl]-8-(trideuteriomethyl)imidazo[4,5-h]quinolin-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile (PubChem CID 176644326) has the molecular formula C68H59FIrN6OSi-2 and a molecular weight of 1219.59 g/mol. Its IUPAC name is [4-(2-deuteriopropan-2-yl)-6-(4-fluoro-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-naphthalen-2-yl-2,6-di(propan-2-yl)phenyl]-8-(trideuteriomethyl)imidazo[4,5-h]quinolin-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile.

Molecular Properties

• Compound Name: [4-(2-deuteriopropan-2-yl)-6-(4-fluoro-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-naphthalen-2-yl-2,6-di(propan-2-yl)phenyl]-8-(trideuteriomethyl)imidazo[4,5-h]quinolin-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile
• PubChem CID: 176644326
• Molecular Formula: C68H59FIrN6OSi-2
• Molecular Weight: 1219.59 g/mol
• Exact Mass: 1219.44
• IUPAC Name: [4-(2-deuteriopropan-2-yl)-6-(4-fluoro-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-naphthalen-2-yl-2,6-di(propan-2-yl)phenyl]-8-(trideuteriomethyl)imidazo[4,5-h]quinolin-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile
• SMILES: [2H]C(C)(C)c1cc(-c2[c-]cc(F)c(-c3ccccc3)c2)ncc1[Si](C)(C)C.[2H]C([2H])([2H])c1ccc2ccc3nc(-c4[c-]ccc5c4oc4nc(C#N)ccc45)n(-c4c(C(C)C)cc(-c5ccc6ccccc6c5)cc4C(C)C)c3c2n1.[Ir]
• InChI: InChI=1S/C45H34N5O.C23H25FNSi.Ir/c1-25(2)37-22-32(31-16-15-28-9-6-7-10-30(28)21-31)23-38(26(3)4)41(37)50-42-39(20-17-29-14-13-27(5)47-40(29)42)49-44(50)36-12-8-11-34-35-19-18-33(24-46)48-45(35)51-43(34)36;1-16(2)19-14-22(25-15-23(19)26(3,4)5)18-11-12-21(24)20(13-18)17-9-7-6-8-10-17;/h6-11,13-23,25-26H,1-5H3;6-10,12-16H,1-5H3;/q2*-1;/i5D3;16D
• InChIKey: HNBLFLDIJYLHAJ-MMQOCRJXSA-N
• XLogP: 17.60
• TPSA: 93.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1219.59
LogP ≤ 5	17.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 [4-(2-deuteriopropan-2-yl)-6-(4-fluoro-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-naphthalen-2-yl-2,6-di(propan-2-yl)phenyl]-8-(trideuteriomethyl)imidazo[4,5-h]quinolin-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile?

The IUPAC name of [4-(2-deuteriopropan-2-yl)-6-(4-fluoro-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-naphthalen-2-yl-2,6-di(propan-2-yl)phenyl]-8-(trideuteriomethyl)imidazo[4,5-h]quinolin-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile (CID 176644326) is [4-(2-deuteriopropan-2-yl)-6-(4-fluoro-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-naphthalen-2-yl-2,6-di(propan-2-yl)phenyl]-8-(trideuteriomethyl)imidazo[4,5-h]quinolin-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile.

What is the SMILES notation for [4-(2-deuteriopropan-2-yl)-6-(4-fluoro-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-naphthalen-2-yl-2,6-di(propan-2-yl)phenyl]-8-(trideuteriomethyl)imidazo[4,5-h]quinolin-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile?

The canonical SMILES for [4-(2-deuteriopropan-2-yl)-6-(4-fluoro-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-naphthalen-2-yl-2,6-di(propan-2-yl)phenyl]-8-(trideuteriomethyl)imidazo[4,5-h]quinolin-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile is [2H]C(C)(C)c1cc(-c2[c-]cc(F)c(-c3ccccc3)c2)ncc1[Si](C)(C)C.[2H]C([2H])([2H])c1ccc2ccc3nc(-c4[c-]ccc5c4oc4nc(C#N)ccc45)n(-c4c(C(C)C)cc(-c5ccc6ccccc6c5)cc4C(C)C)c3c2n1.[Ir].

What is the InChIKey of [4-(2-deuteriopropan-2-yl)-6-(4-fluoro-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-naphthalen-2-yl-2,6-di(propan-2-yl)phenyl]-8-(trideuteriomethyl)imidazo[4,5-h]quinolin-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile?

The InChIKey is HNBLFLDIJYLHAJ-MMQOCRJXSA-N. The full InChI is InChI=1S/C45H34N5O.C23H25FNSi.Ir/c1-25(2)37-22-32(31-16-15-28-9-6-7-10-30(28)21-31)23-38(26(3)4)41(37)50-42-39(20-17-29-14-13-27(5)47-40(29)42)49-44(50)36-12-8-11-34-35-19-18-33(24-46)48-45(35)51-43(34)36;1-16(2)19-14-22(25-15-23(19)26(3,4)5)18-11-12-21(24)20(13-18)17-9-7-6-8-10-17;/h6-11,13-23,25-26H,1-5H3;6-10,12-16H,1-5H3;/q2*-1;/i5D3;16D;.

What are the key properties of [4-(2-deuteriopropan-2-yl)-6-(4-fluoro-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-naphthalen-2-yl-2,6-di(propan-2-yl)phenyl]-8-(trideuteriomethyl)imidazo[4,5-h]quinolin-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile?

[4-(2-deuteriopropan-2-yl)-6-(4-fluoro-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-naphthalen-2-yl-2,6-di(propan-2-yl)phenyl]-8-(trideuteriomethyl)imidazo[4,5-h]quinolin-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile has a molecular weight of 1219.59 g/mol, XLogP of 17.60, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-deuteriopropan-2-yl)-6-(4-fluoro-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-naphthalen-2-yl-2,6-di(propan-2-yl)phenyl]-8-(trideuteriomethyl)imidazo[4,5-h]quinolin-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile is sourced from PubChem (CID 176644326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).