iridium;5-methyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;4-(4-propan-2-yl-5-trimethylsilyl-2-pyridinyl)benzene-5-ide-1-carbonitrile

C45H43IrN3SSi-2 — CID 171435922

IUPACiridium;5-methyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;4-(4-propan-2-yl-5-trimethylsilyl-2-pyridinyl)benzene-5-ide-1-carbonitrile
SMILESCC(C)c1cc(-c2[c-]cc(C#N)cc2)ncc1[Si](C)(C)C.Cc1cnc(-c2[c-]ccc3c2sc2cc(-c4ccccc4)ccc23)cc1C(C)C.[Ir]
InChIInChI=1S/C27H22NS.C18H21N2Si.Ir/c1-17(2)24-15-25(28-16-18(24)3)23-11-7-10-22-21-13-12-20(14-26(21)29-27(22)23)19-8-5-4-6-9-19;1-13(2)16-10-17(20-12-18(16)21(3,4)5)15-8-6-14(11-19)7-9-15;/h4-10,12-17H,1-3H3;6-8,10,12-13H,1-5H3;/q2*-1;
InChIKeyRFBKKQBEIOHMAV-UHFFFAOYSA-N
MW878.23 g/mol
LogP12.10
Rot. Bonds6

About iridium;5-methyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;4-(4-propan-2-yl-5-trimethylsilyl-2-pyridinyl)benzene-5-ide-1-carbonitrile

iridium;5-methyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;4-(4-propan-2-yl-5-trimethylsilyl-2-pyridinyl)benzene-5-ide-1-carbonitrile (PubChem CID 171435922) has the molecular formula C45H43IrN3SSi-2 and a molecular weight of 878.23 g/mol. Its IUPAC name is iridium;5-methyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;4-(4-propan-2-yl-5-trimethylsilyl-2-pyridinyl)benzene-5-ide-1-carbonitrile.

Molecular Properties

Compound Nameiridium;5-methyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;4-(4-propan-2-yl-5-trimethylsilyl-2-pyridinyl)benzene-5-ide-1-carbonitrile
PubChem CID171435922
Molecular FormulaC45H43IrN3SSi-2
Molecular Weight878.23 g/mol
Exact Mass878.26
IUPAC Nameiridium;5-methyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;4-(4-propan-2-yl-5-trimethylsilyl-2-pyridinyl)benzene-5-ide-1-carbonitrile
SMILESCC(C)c1cc(-c2[c-]cc(C#N)cc2)ncc1[Si](C)(C)C.Cc1cnc(-c2[c-]ccc3c2sc2cc(-c4ccccc4)ccc23)cc1C(C)C.[Ir]
InChIInChI=1S/C27H22NS.C18H21N2Si.Ir/c1-17(2)24-15-25(28-16-18(24)3)23-11-7-10-22-21-13-12-20(14-26(21)29-27(22)23)19-8-5-4-6-9-19;1-13(2)16-10-17(20-12-18(16)21(3,4)5)15-8-6-14(11-19)7-9-15;/h4-10,12-17H,1-3H3;6-8,10,12-13H,1-5H3;/q2*-1;
InChIKeyRFBKKQBEIOHMAV-UHFFFAOYSA-N
XLogP12.10
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.23
LogP ≤ 512.10
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'}

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Related Compounds

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
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine
CID 169039054
2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-methylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166576238
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
2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-(3-methylbutan-2-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166576224
iridium;4-[4-(2-methylpropyl)-2-pyridinyl]-7-phenyl-3H-dibenzothiophen-3-ide-1-carbonitrile;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166575866
iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 166576990
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole
CID 156657300
iridium;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-[7-(3-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 156660902
2-[7-(3,5-ditert-butylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166575653
4-(2-deuterio-3-methylbutan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-methyl-6-(4-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane
CID 166576106
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

Frequently Asked Questions

What is the IUPAC name of iridium;5-methyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;4-(4-propan-2-yl-5-trimethylsilyl-2-pyridinyl)benzene-5-ide-1-carbonitrile?
The IUPAC name of iridium;5-methyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;4-(4-propan-2-yl-5-trimethylsilyl-2-pyridinyl)benzene-5-ide-1-carbonitrile (CID 171435922) is iridium;5-methyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;4-(4-propan-2-yl-5-trimethylsilyl-2-pyridinyl)benzene-5-ide-1-carbonitrile.
What is the SMILES notation for iridium;5-methyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;4-(4-propan-2-yl-5-trimethylsilyl-2-pyridinyl)benzene-5-ide-1-carbonitrile?
The canonical SMILES for iridium;5-methyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;4-(4-propan-2-yl-5-trimethylsilyl-2-pyridinyl)benzene-5-ide-1-carbonitrile is CC(C)c1cc(-c2[c-]cc(C#N)cc2)ncc1[Si](C)(C)C.Cc1cnc(-c2[c-]ccc3c2sc2cc(-c4ccccc4)ccc23)cc1C(C)C.[Ir].
What is the InChIKey of iridium;5-methyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;4-(4-propan-2-yl-5-trimethylsilyl-2-pyridinyl)benzene-5-ide-1-carbonitrile?
The InChIKey is RFBKKQBEIOHMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22NS.C18H21N2Si.Ir/c1-17(2)24-15-25(28-16-18(24)3)23-11-7-10-22-21-13-12-20(14-26(21)29-27(22)23)19-8-5-4-6-9-19;1-13(2)16-10-17(20-12-18(16)21(3,4)5)15-8-6-14(11-19)7-9-15;/h4-10,12-17H,1-3H3;6-8,10,12-13H,1-5H3;/q2*-1;.
What are the key properties of iridium;5-methyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;4-(4-propan-2-yl-5-trimethylsilyl-2-pyridinyl)benzene-5-ide-1-carbonitrile?
iridium;5-methyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;4-(4-propan-2-yl-5-trimethylsilyl-2-pyridinyl)benzene-5-ide-1-carbonitrile has a molecular weight of 878.23 g/mol, XLogP of 12.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;5-methyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;4-(4-propan-2-yl-5-trimethylsilyl-2-pyridinyl)benzene-5-ide-1-carbonitrile is sourced from PubChem (CID 171435922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).