iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane

C40H36IrN2SSi-2 — CID 166576410

IUPACiridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESCC(C)c1ccnc(-c2[c-]ccc3c2sc2cc(-c4ccccc4)ccc23)c1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C26H20NS.C14H16NSi.Ir/c1-17(2)19-13-14-27-24(15-19)23-10-6-9-22-21-12-11-20(16-25(21)28-26(22)23)18-7-4-3-5-8-18;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h3-9,11-17H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyXQDALMAPTOVIEI-UHFFFAOYSA-N
MW797.11 g/mol
LogP10.80
Rot. Bonds5

About iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane

iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 166576410) has the molecular formula C40H36IrN2SSi-2 and a molecular weight of 797.11 g/mol. Its IUPAC name is iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

Compound Nameiridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
PubChem CID166576410
Molecular FormulaC40H36IrN2SSi-2
Molecular Weight797.11 g/mol
Exact Mass797.20
IUPAC Nameiridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESCC(C)c1ccnc(-c2[c-]ccc3c2sc2cc(-c4ccccc4)ccc23)c1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C26H20NS.C14H16NSi.Ir/c1-17(2)19-13-14-27-24(15-19)23-10-6-9-22-21-12-11-20(16-25(21)28-26(22)23)18-7-4-3-5-8-18;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h3-9,11-17H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyXQDALMAPTOVIEI-UHFFFAOYSA-N
XLogP10.80
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.11
LogP ≤ 510.80
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'}

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Related Compounds

iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166575790
[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
[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-tert-butyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576059
iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(trideuteriomethyl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 171435956
4-(2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576018
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
iridium;trimethyl-[3-phenyl-6-(4-propan-2-yl-2-pyridinyl)-7H-dibenzothiophen-7-id-4-yl]germane;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 164832333
4-(2-deuterio-3-methylbutan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-(4-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 166578613
2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578600
iridium;5-methyl-2-[7-(4-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578309

Frequently Asked Questions

What is the IUPAC name of iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane?
The IUPAC name of iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 166576410) is iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane.
What is the SMILES notation for iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane?
The canonical SMILES for iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane is CC(C)c1ccnc(-c2[c-]ccc3c2sc2cc(-c4ccccc4)ccc23)c1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].
What is the InChIKey of iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane?
The InChIKey is XQDALMAPTOVIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20NS.C14H16NSi.Ir/c1-17(2)19-13-14-27-24(15-19)23-10-6-9-22-21-12-11-20(16-25(21)28-26(22)23)18-7-4-3-5-8-18;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h3-9,11-17H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane?
iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 797.11 g/mol, XLogP of 10.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 166576410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).