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

C47H46IrN2OSSi-2 — CID 165170975

IUPAC4-(2-deuteriopropan-2-yl)-5-(1,1-dideuterio-2-methylpropyl)-2-(3-methoxy-10H-anthra[1,2-b][1]benzothiol-10-id-11-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1cc(-c2[c-]ccc3c2sc2c4cc5ccc(OC)cc5cc4ccc32)ncc1C([2H])([2H])C(C)C.[Ir]
InChIInChI=1S/C33H30NOS.C14H16NSi.Ir/c1-19(2)13-24-18-34-31(17-29(24)20(3)4)28-8-6-7-26-27-12-10-22-14-23-15-25(35-5)11-9-21(23)16-30(22)33(27)36-32(26)28;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h6-7,9-12,14-20H,13H2,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i13D2,20D;;
InChIKeyQFEYHSYESIXAHC-XXYGFJCGSA-N
MW910.29 g/mol
LogP12.65
Rot. Bonds7

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

4-(2-deuteriopropan-2-yl)-5-(1,1-dideuterio-2-methylpropyl)-2-(3-methoxy-10H-anthra[1,2-b][1]benzothiol-10-id-11-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 165170975) has the molecular formula C47H46IrN2OSSi-2 and a molecular weight of 910.29 g/mol. Its IUPAC name is 4-(2-deuteriopropan-2-yl)-5-(1,1-dideuterio-2-methylpropyl)-2-(3-methoxy-10H-anthra[1,2-b][1]benzothiol-10-id-11-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

Compound Name4-(2-deuteriopropan-2-yl)-5-(1,1-dideuterio-2-methylpropyl)-2-(3-methoxy-10H-anthra[1,2-b][1]benzothiol-10-id-11-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
PubChem CID165170975
Molecular FormulaC47H46IrN2OSSi-2
Molecular Weight910.29 g/mol
Exact Mass910.29
IUPAC Name4-(2-deuteriopropan-2-yl)-5-(1,1-dideuterio-2-methylpropyl)-2-(3-methoxy-10H-anthra[1,2-b][1]benzothiol-10-id-11-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1cc(-c2[c-]ccc3c2sc2c4cc5ccc(OC)cc5cc4ccc32)ncc1C([2H])([2H])C(C)C.[Ir]
InChIInChI=1S/C33H30NOS.C14H16NSi.Ir/c1-19(2)13-24-18-34-31(17-29(24)20(3)4)28-8-6-7-26-27-12-10-22-14-23-15-25(35-5)11-9-21(23)16-30(22)33(27)36-32(26)28;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h6-7,9-12,14-20H,13H2,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i13D2,20D;;
InChIKeyQFEYHSYESIXAHC-XXYGFJCGSA-N
XLogP12.65
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.29
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

4,5-bis(2-deuteriopropan-2-yl)-2-(3-methoxy-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
CID 165171514
CID 165171404
CID 165171404
[4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-7H-dibenzothiophen-7-id-3-yl]phenyl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576827
iridium;trimethyl-(6-phenyl-3-pyridinyl)silane;trimethyl-[6-(4-propan-2-yl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]silane
CID 164832449
CID 165170877
CID 165170877
4-(2-deuteriopropan-2-yl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 165171094
[4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-7H-dibenzothiophen-7-id-3-yl]phenyl]-trimethylgermane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166577315
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
[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-(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
iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576410
4-(2-deuteriopropan-2-yl)-2-(3-fluoro-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 165171532

Frequently Asked Questions

What is the IUPAC name of 4-(2-deuteriopropan-2-yl)-5-(1,1-dideuterio-2-methylpropyl)-2-(3-methoxy-10H-anthra[1,2-b][1]benzothiol-10-id-11-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The IUPAC name of 4-(2-deuteriopropan-2-yl)-5-(1,1-dideuterio-2-methylpropyl)-2-(3-methoxy-10H-anthra[1,2-b][1]benzothiol-10-id-11-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 165170975) is 4-(2-deuteriopropan-2-yl)-5-(1,1-dideuterio-2-methylpropyl)-2-(3-methoxy-10H-anthra[1,2-b][1]benzothiol-10-id-11-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.
What is the SMILES notation for 4-(2-deuteriopropan-2-yl)-5-(1,1-dideuterio-2-methylpropyl)-2-(3-methoxy-10H-anthra[1,2-b][1]benzothiol-10-id-11-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The canonical SMILES for 4-(2-deuteriopropan-2-yl)-5-(1,1-dideuterio-2-methylpropyl)-2-(3-methoxy-10H-anthra[1,2-b][1]benzothiol-10-id-11-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1cc(-c2[c-]ccc3c2sc2c4cc5ccc(OC)cc5cc4ccc32)ncc1C([2H])([2H])C(C)C.[Ir].
What is the InChIKey of 4-(2-deuteriopropan-2-yl)-5-(1,1-dideuterio-2-methylpropyl)-2-(3-methoxy-10H-anthra[1,2-b][1]benzothiol-10-id-11-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The InChIKey is QFEYHSYESIXAHC-XXYGFJCGSA-N. The full InChI is InChI=1S/C33H30NOS.C14H16NSi.Ir/c1-19(2)13-24-18-34-31(17-29(24)20(3)4)28-8-6-7-26-27-12-10-22-14-23-15-25(35-5)11-9-21(23)16-30(22)33(27)36-32(26)28;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h6-7,9-12,14-20H,13H2,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i13D2,20D;;.
What are the key properties of 4-(2-deuteriopropan-2-yl)-5-(1,1-dideuterio-2-methylpropyl)-2-(3-methoxy-10H-anthra[1,2-b][1]benzothiol-10-id-11-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
4-(2-deuteriopropan-2-yl)-5-(1,1-dideuterio-2-methylpropyl)-2-(3-methoxy-10H-anthra[1,2-b][1]benzothiol-10-id-11-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 910.29 g/mol, XLogP of 12.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-deuteriopropan-2-yl)-5-(1,1-dideuterio-2-methylpropyl)-2-(3-methoxy-10H-anthra[1,2-b][1]benzothiol-10-id-11-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 165170975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).