4-(2,2-dimethylpropyl)-2-(8-methyl-6-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

C46H48IrN2SSi-2 — CID 166578504

IUPAC4-(2,2-dimethylpropyl)-2-(8-methyl-6-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
SMILESCC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1cc(-c2ccccc2)c2sc3c[c-]c(-c4cc(CC(C)(C)C)ccn4)cc3c2c1.[Ir]
InChIInChI=1S/C29H26NS.C17H22NSi.Ir/c1-19-14-23(21-8-6-5-7-9-21)28-25(15-19)24-17-22(10-11-27(24)31-28)26-16-20(12-13-30-26)18-29(2,3)4;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h5-9,11-17H,18H2,1-4H3;6-9,11-13H,1-5H3;/q2*-1;
InChIKeyRJKIKYKSMAVBNI-UHFFFAOYSA-N
MW881.27 g/mol
LogP12.70
Rot. Bonds6

About 4-(2,2-dimethylpropyl)-2-(8-methyl-6-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

4-(2,2-dimethylpropyl)-2-(8-methyl-6-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (PubChem CID 166578504) has the molecular formula C46H48IrN2SSi-2 and a molecular weight of 881.27 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-2-(8-methyl-6-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-2-(8-methyl-6-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
PubChem CID166578504
Molecular FormulaC46H48IrN2SSi-2
Molecular Weight881.27 g/mol
Exact Mass881.29
IUPAC Name4-(2,2-dimethylpropyl)-2-(8-methyl-6-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
SMILESCC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1cc(-c2ccccc2)c2sc3c[c-]c(-c4cc(CC(C)(C)C)ccn4)cc3c2c1.[Ir]
InChIInChI=1S/C29H26NS.C17H22NSi.Ir/c1-19-14-23(21-8-6-5-7-9-21)28-25(15-19)24-17-22(10-11-27(24)31-28)26-16-20(12-13-30-26)18-29(2,3)4;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h5-9,11-17H,18H2,1-4H3;6-9,11-13H,1-5H3;/q2*-1;
InChIKeyRJKIKYKSMAVBNI-UHFFFAOYSA-N
XLogP12.70
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.27
LogP ≤ 512.70
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

2-[6-(2,6-dimethylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 171435960
2-(8-tert-butyl-6-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-phenylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166573374
4-tert-butyl-2-(9-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 166577734
[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine
CID 166577811
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
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-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-pentan-3-yl-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine
CID 166574644
4-(2,2-dimethylpropyl)-5-methyl-2-(9-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 166574136
4-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-4-propan-2-yl-3-pyridinyl]silane
CID 177279270
4-(2,2-dimethylpropyl)-2-(7-phenyl-6-propan-2-yl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578006
4-(cyclohexylmethyl)-2-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166574339
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

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-2-(8-methyl-6-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?
The IUPAC name of 4-(2,2-dimethylpropyl)-2-(8-methyl-6-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (CID 166578504) is 4-(2,2-dimethylpropyl)-2-(8-methyl-6-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-2-(8-methyl-6-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?
The canonical SMILES for 4-(2,2-dimethylpropyl)-2-(8-methyl-6-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane is CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1cc(-c2ccccc2)c2sc3c[c-]c(-c4cc(CC(C)(C)C)ccn4)cc3c2c1.[Ir].
What is the InChIKey of 4-(2,2-dimethylpropyl)-2-(8-methyl-6-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?
The InChIKey is RJKIKYKSMAVBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26NS.C17H22NSi.Ir/c1-19-14-23(21-8-6-5-7-9-21)28-25(15-19)24-17-22(10-11-27(24)31-28)26-16-20(12-13-30-26)18-29(2,3)4;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h5-9,11-17H,18H2,1-4H3;6-9,11-13H,1-5H3;/q2*-1;.
What are the key properties of 4-(2,2-dimethylpropyl)-2-(8-methyl-6-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?
4-(2,2-dimethylpropyl)-2-(8-methyl-6-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane has a molecular weight of 881.27 g/mol, XLogP of 12.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-2-(8-methyl-6-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane is sourced from PubChem (CID 166578504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).