4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

C46H46IrN2SSi-2 — CID 166578358

IUPAC4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
SMILES[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]ccc3c2sc2cc(-c4ccccc4)ccc23)c1)C1CCCC1.[Ir]
InChIInChI=1S/C29H24NS.C17H22NSi.Ir/c1-2-9-22(10-3-1)23-13-14-24-25-11-6-12-26(29(25)31-28(24)19-23)27-18-21(15-16-30-27)17-20-7-4-5-8-20;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h1-3,6,9-11,13-16,18-20H,4-5,7-8,17H2;6-9,11-13H,1-5H3;/q2*-1;/i17D2;13D;
InChIKeyUJYIISPTKMOLII-SVPKLLFCSA-N
MW882.28 g/mol
LogP12.53
Rot. Bonds7

About 4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 166578358) has the molecular formula C46H46IrN2SSi-2 and a molecular weight of 882.28 g/mol. Its IUPAC name is 4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

Compound Name4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
PubChem CID166578358
Molecular FormulaC46H46IrN2SSi-2
Molecular Weight882.28 g/mol
Exact Mass882.30
IUPAC Name4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
SMILES[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]ccc3c2sc2cc(-c4ccccc4)ccc23)c1)C1CCCC1.[Ir]
InChIInChI=1S/C29H24NS.C17H22NSi.Ir/c1-2-9-22(10-3-1)23-13-14-24-25-11-6-12-26(29(25)31-28(24)19-23)27-18-21(15-16-30-27)17-20-7-4-5-8-20;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h1-3,6,9-11,13-16,18-20H,4-5,7-8,17H2;6-9,11-13H,1-5H3;/q2*-1;/i17D2;13D;
InChIKeyUJYIISPTKMOLII-SVPKLLFCSA-N
XLogP12.53
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.28
LogP ≤ 512.53
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-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium with MolForge

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Related Compounds

4-(cyclohexylmethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166578567
4-[cyclohexyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166575849
4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 166576585
4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 166574110
4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-[cyclopentyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 166574501
4-(cyclopentylmethyl)-2-[7-(3-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 166578209
4-(cyclopentylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 166577052
4-(cyclopentylmethyl)-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166577101
4-(cyclohexylmethyl)-2-[8-(3-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166576006
[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
[4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine
CID 166576345
6-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 169039393

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?
The IUPAC name of 4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (CID 166578358) is 4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.
What is the SMILES notation for 4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?
The canonical SMILES for 4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is [2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]ccc3c2sc2cc(-c4ccccc4)ccc23)c1)C1CCCC1.[Ir].
What is the InChIKey of 4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?
The InChIKey is UJYIISPTKMOLII-SVPKLLFCSA-N. The full InChI is InChI=1S/C29H24NS.C17H22NSi.Ir/c1-2-9-22(10-3-1)23-13-14-24-25-11-6-12-26(29(25)31-28(24)19-23)27-18-21(15-16-30-27)17-20-7-4-5-8-20;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h1-3,6,9-11,13-16,18-20H,4-5,7-8,17H2;6-9,11-13H,1-5H3;/q2*-1;/i17D2;13D;.
What are the key properties of 4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?
4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 882.28 g/mol, XLogP of 12.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 166578358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).