[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(3-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;3-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline

C46H41FIrN2SSi-2 — CID 166576701

IUPAC[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(3-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;3-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline
SMILES[2H]C([2H])(c1cc(-c2[c-]ccc(F)c2)ncc1[Si](C)(C)C)C(C)(C)C.[Ir].[c-]1ccc2c(sc3cc(-c4ccccc4)ccc32)c1-c1cc2ccccc2cn1
InChIInChI=1S/C27H16NS.C19H25FNSi.Ir/c1-2-7-18(8-3-1)20-13-14-22-23-11-6-12-24(27(23)29-26(22)16-20)25-15-19-9-4-5-10-21(19)17-28-25;1-19(2,3)12-15-11-17(14-8-7-9-16(20)10-14)21-13-18(15)22(4,5)6;/h1-11,13-17H;7,9-11,13H,12H2,1-6H3;/q2*-1;/i;12D2;
InChIKeyCCLIZZYWMIAZMN-KKSLKZBJSA-N
MW895.23 g/mol
LogP12.56
Rot. Bonds5

About [4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(3-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;3-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline

[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(3-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;3-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline (PubChem CID 166576701) has the molecular formula C46H41FIrN2SSi-2 and a molecular weight of 895.23 g/mol. Its IUPAC name is [4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(3-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;3-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline.

Molecular Properties

Compound Name[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(3-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;3-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline
PubChem CID166576701
Molecular FormulaC46H41FIrN2SSi-2
Molecular Weight895.23 g/mol
Exact Mass895.25
IUPAC Name[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(3-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;3-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline
SMILES[2H]C([2H])(c1cc(-c2[c-]ccc(F)c2)ncc1[Si](C)(C)C)C(C)(C)C.[Ir].[c-]1ccc2c(sc3cc(-c4ccccc4)ccc32)c1-c1cc2ccccc2cn1
InChIInChI=1S/C27H16NS.C19H25FNSi.Ir/c1-2-7-18(8-3-1)20-13-14-22-23-11-6-12-24(27(23)29-26(22)16-20)25-15-19-9-4-5-10-21(19)17-28-25;1-19(2,3)12-15-11-17(14-8-7-9-16(20)10-14)21-13-18(15)22(4,5)6;/h1-11,13-17H;7,9-11,13H,12H2,1-6H3;/q2*-1;/i;12D2;
InChIKeyCCLIZZYWMIAZMN-KKSLKZBJSA-N
XLogP12.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.23
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(3-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;3-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline with MolForge

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Related Compounds

[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-methyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine
CID 166574359
4-(2,2-dimethylpropyl)-2-[7-(3-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-5-methylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 166574960
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576152
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166575759
4-(2-deuteriopropan-2-yl)-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 164712786
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166576046
[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
4-benzyl-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;(4-benzyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium
CID 162708139
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166577464
[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;[4-[6-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-7H-dibenzothiophen-7-id-3-yl]phenyl]-trimethylgermane;iridium
CID 166574833
1-(4-tert-butyl-2-phenylphenyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 167332360
2-(3H-dibenzothiophen-3-id-4-yl)-5-fluoro-4-propan-2-ylpyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 164713032

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(3-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;3-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline?
The IUPAC name of [4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(3-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;3-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline (CID 166576701) is [4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(3-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;3-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline.
What is the SMILES notation for [4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(3-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;3-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline?
The canonical SMILES for [4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(3-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;3-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline is [2H]C([2H])(c1cc(-c2[c-]ccc(F)c2)ncc1[Si](C)(C)C)C(C)(C)C.[Ir].[c-]1ccc2c(sc3cc(-c4ccccc4)ccc32)c1-c1cc2ccccc2cn1.
What is the InChIKey of [4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(3-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;3-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline?
The InChIKey is CCLIZZYWMIAZMN-KKSLKZBJSA-N. The full InChI is InChI=1S/C27H16NS.C19H25FNSi.Ir/c1-2-7-18(8-3-1)20-13-14-22-23-11-6-12-24(27(23)29-26(22)16-20)25-15-19-9-4-5-10-21(19)17-28-25;1-19(2,3)12-15-11-17(14-8-7-9-16(20)10-14)21-13-18(15)22(4,5)6;/h1-11,13-17H;7,9-11,13H,12H2,1-6H3;/q2*-1;/i;12D2;.
What are the key properties of [4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(3-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;3-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline?
[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(3-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;3-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline has a molecular weight of 895.23 g/mol, XLogP of 12.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(3-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;3-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline is sourced from PubChem (CID 166576701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).