4-[dideuterio(naphthalen-1-yl)methyl]-5-fluoro-2-(3-methyl-10H-anthra[1,2-b][1]benzothiol-10-id-11-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane

C52H41FIrN2SSi-2 — CID 165171371

IUPAC4-[dideuterio(naphthalen-1-yl)methyl]-5-fluoro-2-(3-methyl-10H-anthra[1,2-b][1]benzothiol-10-id-11-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
SMILESCc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C([2H])(c1cc(-c2[c-]ccc3c2sc2c4cc5ccc(C)cc5cc4ccc32)ncc1F)c1cccc2ccccc12.[Ir]
InChIInChI=1S/C37H23FNS.C15H18NSi.Ir/c1-22-12-13-24-19-33-26(17-27(24)16-22)14-15-31-30-10-5-11-32(36(30)40-37(31)33)35-20-28(34(38)21-39-35)18-25-8-4-7-23-6-2-3-9-29(23)25;1-12-10-14(13-8-6-5-7-9-13)16-11-15(12)17(2,3)4;/h2-10,12-17,19-21H,18H2,1H3;5-8,10-11H,1-4H3;/q2*-1;/i18D2;;
InChIKeyZCOWMVWLLQNFGA-SBZCUTMTSA-N
MW967.29 g/mol
LogP13.81
Rot. Bonds5

About 4-[dideuterio(naphthalen-1-yl)methyl]-5-fluoro-2-(3-methyl-10H-anthra[1,2-b][1]benzothiol-10-id-11-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane

4-[dideuterio(naphthalen-1-yl)methyl]-5-fluoro-2-(3-methyl-10H-anthra[1,2-b][1]benzothiol-10-id-11-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane (PubChem CID 165171371) has the molecular formula C52H41FIrN2SSi-2 and a molecular weight of 967.29 g/mol. Its IUPAC name is 4-[dideuterio(naphthalen-1-yl)methyl]-5-fluoro-2-(3-methyl-10H-anthra[1,2-b][1]benzothiol-10-id-11-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane.

Molecular Properties

Compound Name4-[dideuterio(naphthalen-1-yl)methyl]-5-fluoro-2-(3-methyl-10H-anthra[1,2-b][1]benzothiol-10-id-11-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
PubChem CID165171371
Molecular FormulaC52H41FIrN2SSi-2
Molecular Weight967.29 g/mol
Exact Mass967.25
IUPAC Name4-[dideuterio(naphthalen-1-yl)methyl]-5-fluoro-2-(3-methyl-10H-anthra[1,2-b][1]benzothiol-10-id-11-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
SMILESCc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C([2H])(c1cc(-c2[c-]ccc3c2sc2c4cc5ccc(C)cc5cc4ccc32)ncc1F)c1cccc2ccccc12.[Ir]
InChIInChI=1S/C37H23FNS.C15H18NSi.Ir/c1-22-12-13-24-19-33-26(17-27(24)16-22)14-15-31-30-10-5-11-32(36(30)40-37(31)33)35-20-28(34(38)21-39-35)18-25-8-4-7-23-6-2-3-9-29(23)25;1-12-10-14(13-8-6-5-7-9-13)16-11-15(12)17(2,3)4;/h2-10,12-17,19-21H,18H2,1H3;5-8,10-11H,1-4H3;/q2*-1;/i18D2;;
InChIKeyZCOWMVWLLQNFGA-SBZCUTMTSA-N
XLogP13.81
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.29
LogP ≤ 513.81
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-[dideuterio(naphthalen-1-yl)methyl]-5-fluoro-2-(3-methyl-10H-anthra[1,2-b][1]benzothiol-10-id-11-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane with MolForge

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Related Compounds

CID 165171493
CID 165171493
4-(2-deuteriopropan-2-yl)-2-(1-methyl-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 165171082
iridium;4-methyl-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 166573854
4-(2-deuteriopropan-2-yl)-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 165170984
[dideuterio-[2-[7-(2-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-4-pyridinyl]methyl]-trimethylgermane;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 165171338
2-(3H-dibenzothiophen-3-id-4-yl)-5-fluoro-4-propan-2-ylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 164712575
4-(2-deuteriopropan-2-yl)-2-[7-(3-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 165171233
4-[deuterio(difluoro)methyl]-2-(6-methyl-8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 165171395
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
[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-(1,1-dideuterio-2-methylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium
CID 155612758
4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 166574110
iridium;3-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166577465

Frequently Asked Questions

What is the IUPAC name of 4-[dideuterio(naphthalen-1-yl)methyl]-5-fluoro-2-(3-methyl-10H-anthra[1,2-b][1]benzothiol-10-id-11-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?
The IUPAC name of 4-[dideuterio(naphthalen-1-yl)methyl]-5-fluoro-2-(3-methyl-10H-anthra[1,2-b][1]benzothiol-10-id-11-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane (CID 165171371) is 4-[dideuterio(naphthalen-1-yl)methyl]-5-fluoro-2-(3-methyl-10H-anthra[1,2-b][1]benzothiol-10-id-11-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane.
What is the SMILES notation for 4-[dideuterio(naphthalen-1-yl)methyl]-5-fluoro-2-(3-methyl-10H-anthra[1,2-b][1]benzothiol-10-id-11-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?
The canonical SMILES for 4-[dideuterio(naphthalen-1-yl)methyl]-5-fluoro-2-(3-methyl-10H-anthra[1,2-b][1]benzothiol-10-id-11-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane is Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C([2H])(c1cc(-c2[c-]ccc3c2sc2c4cc5ccc(C)cc5cc4ccc32)ncc1F)c1cccc2ccccc12.[Ir].
What is the InChIKey of 4-[dideuterio(naphthalen-1-yl)methyl]-5-fluoro-2-(3-methyl-10H-anthra[1,2-b][1]benzothiol-10-id-11-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?
The InChIKey is ZCOWMVWLLQNFGA-SBZCUTMTSA-N. The full InChI is InChI=1S/C37H23FNS.C15H18NSi.Ir/c1-22-12-13-24-19-33-26(17-27(24)16-22)14-15-31-30-10-5-11-32(36(30)40-37(31)33)35-20-28(34(38)21-39-35)18-25-8-4-7-23-6-2-3-9-29(23)25;1-12-10-14(13-8-6-5-7-9-13)16-11-15(12)17(2,3)4;/h2-10,12-17,19-21H,18H2,1H3;5-8,10-11H,1-4H3;/q2*-1;/i18D2;;.
What are the key properties of 4-[dideuterio(naphthalen-1-yl)methyl]-5-fluoro-2-(3-methyl-10H-anthra[1,2-b][1]benzothiol-10-id-11-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?
4-[dideuterio(naphthalen-1-yl)methyl]-5-fluoro-2-(3-methyl-10H-anthra[1,2-b][1]benzothiol-10-id-11-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane has a molecular weight of 967.29 g/mol, XLogP of 13.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dideuterio(naphthalen-1-yl)methyl]-5-fluoro-2-(3-methyl-10H-anthra[1,2-b][1]benzothiol-10-id-11-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 165171371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).