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

C48H52IrN2SSi-2 — CID 166574136

IUPAC4-(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
SMILESCC(C)(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1cnc(-c2[c-]cc3sc4cccc(-c5ccccc5)c4c3c2)cc1CC(C)(C)C.[Ir]
InChIInChI=1S/C29H26NS.C19H26NSi.Ir/c1-19-18-30-25(16-22(19)17-29(2,3)4)21-13-14-26-24(15-21)28-23(11-8-12-27(28)31-26)20-9-6-5-7-10-20;1-19(2,3)13-16-12-17(15-10-8-7-9-11-15)20-14-18(16)21(4,5)6;/h5-12,14-16,18H,17H2,1-4H3;7-10,12,14H,13H2,1-6H3;/q2*-1;
InChIKeyRODCBCATFKYQMF-UHFFFAOYSA-N
MW909.33 g/mol
LogP13.16
Rot. Bonds6

About 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

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 (PubChem CID 166574136) has the molecular formula C48H52IrN2SSi-2 and a molecular weight of 909.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID166574136
Molecular FormulaC48H52IrN2SSi-2
Molecular Weight909.33 g/mol
Exact Mass909.33
IUPAC Name4-(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
SMILESCC(C)(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1cnc(-c2[c-]cc3sc4cccc(-c5ccccc5)c4c3c2)cc1CC(C)(C)C.[Ir]
InChIInChI=1S/C29H26NS.C19H26NSi.Ir/c1-19-18-30-25(16-22(19)17-29(2,3)4)21-13-14-26-24(15-21)28-23(11-8-12-27(28)31-26)20-9-6-5-7-10-20;1-19(2,3)13-16-12-17(15-10-8-7-9-11-15)20-14-18(16)21(4,5)6;/h5-12,14-16,18H,17H2,1-4H3;7-10,12,14H,13H2,1-6H3;/q2*-1;
InChIKeyRODCBCATFKYQMF-UHFFFAOYSA-N
XLogP13.16
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.33
LogP ≤ 513.16
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

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)-5-methyl-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576847
[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine
CID 166577811
[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-cyclopentylpropan-2-yl)-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 166577128
4-tert-butyl-2-(9-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166577225
6-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 155612502
4-(2-bicyclo[2.2.2]octanylmethyl)-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 166576201
[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 166578774
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
4-(2,2-dimethylpropyl)-2-[7-(3-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-5-methylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 166574960
[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-methyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine
CID 166574359

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1cnc(-c2[c-]cc3sc4cccc(-c5ccccc5)c4c3c2)cc1CC(C)(C)C.[Ir].
What is the InChIKey of 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?
The InChIKey is RODCBCATFKYQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26NS.C19H26NSi.Ir/c1-19-18-30-25(16-22(19)17-29(2,3)4)21-13-14-26-24(15-21)28-23(11-8-12-27(28)31-26)20-9-6-5-7-10-20;1-19(2,3)13-16-12-17(15-10-8-7-9-11-15)20-14-18(16)21(4,5)6;/h5-12,14-16,18H,17H2,1-4H3;7-10,12,14H,13H2,1-6H3;/q2*-1;.
What are the key properties of 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?
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 has a molecular weight of 909.33 g/mol, XLogP of 13.16, 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)-5-methyl-2-(9-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 166574136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).