2-[3-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)benzene-6-id-1-yl]pyridine;iridium;3-methyl-2-phenylpyridine

C37H30IrN2Si-2 — CID 153423506

IUPAC2-[3-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)benzene-6-id-1-yl]pyridine;iridium;3-methyl-2-phenylpyridine
SMILESC[Si]1(C)c2ccccc2-c2cccc(-c3cc[c-]c(-c4ccccn4)c3)c21.Cc1cccnc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/C25H20NSi.C12H10N.Ir/c1-27(2)24-15-4-3-11-21(24)22-13-8-12-20(25(22)27)18-9-7-10-19(17-18)23-14-5-6-16-26-23;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;/h3-9,11-17H,1-2H3;2-7,9H,1H3;/q2*-1;
InChIKeyXBROONWDMNKWLN-UHFFFAOYSA-N
MW722.96 g/mol
LogP7.87
Rot. Bonds3

About 2-[3-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)benzene-6-id-1-yl]pyridine;iridium;3-methyl-2-phenylpyridine

2-[3-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)benzene-6-id-1-yl]pyridine;iridium;3-methyl-2-phenylpyridine (PubChem CID 153423506) has the molecular formula C37H30IrN2Si-2 and a molecular weight of 722.96 g/mol. Its IUPAC name is 2-[3-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)benzene-6-id-1-yl]pyridine;iridium;3-methyl-2-phenylpyridine.

Molecular Properties

Compound Name2-[3-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)benzene-6-id-1-yl]pyridine;iridium;3-methyl-2-phenylpyridine
PubChem CID153423506
Molecular FormulaC37H30IrN2Si-2
Molecular Weight722.96 g/mol
Exact Mass723.18
IUPAC Name2-[3-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)benzene-6-id-1-yl]pyridine;iridium;3-methyl-2-phenylpyridine
SMILESC[Si]1(C)c2ccccc2-c2cccc(-c3cc[c-]c(-c4ccccn4)c3)c21.Cc1cccnc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/C25H20NSi.C12H10N.Ir/c1-27(2)24-15-4-3-11-21(24)22-13-8-12-20(25(22)27)18-9-7-10-19(17-18)23-14-5-6-16-26-23;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;/h3-9,11-17H,1-2H3;2-7,9H,1H3;/q2*-1;
InChIKeyXBROONWDMNKWLN-UHFFFAOYSA-N
XLogP7.87
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.96
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[3-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)benzene-6-id-1-yl]pyridine;iridium;2-phenylpyridine
CID 153423280
iridium;5-(2-methylphenyl)-2-phenylpyridine;2-phenylpyridine
CID 58435113
2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]-3-methylpyridine;iridium
CID 140587226
iridium;2-(3-methylbenzene-6-id-1-yl)pyridine;2-(2-methylphenyl)pyridine
CID 166502338
6-[3-[3-(4,5-dimethyl-2-pyridinyl)benzene-4-id-1-yl]-2-methylphenyl]-8-pyridin-2-ylbenzo[f]quinoline;iridium;2-phenylpyridine
CID 171766152
2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)pyridine;2-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-4-methylpyridine;tris(2-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)pyridine);pentakis(iridium);bis(2-methyl-6-phenylpyridine);3-methyl-2-phenylpyridine;bis(2-phenylpyridine)
CID 159130652
2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-4-methylpyridine;bis(2-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)pyridine);tris(iridium);bis(2-methyl-6-phenylpyridine);3-methyl-2-phenylpyridine
CID 158903165
iridium;2-(2-methylphenyl)-4-phenylpyridine;2-phenylpyridine
CID 166502440
iridium;2-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 171461304
2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;pentakis(iridium);2-[3-(3-methylphenyl)benzene-6-id-1-yl]pyridine;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;3-methyl-2-pyridin-2-ylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine
CID 157363691
iridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-[3-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine
CID 162697648
1-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]isoquinoline;tris(iridium);tris(1-phenylisoquinoline)
CID 159344194

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)benzene-6-id-1-yl]pyridine;iridium;3-methyl-2-phenylpyridine?
The IUPAC name of 2-[3-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)benzene-6-id-1-yl]pyridine;iridium;3-methyl-2-phenylpyridine (CID 153423506) is 2-[3-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)benzene-6-id-1-yl]pyridine;iridium;3-methyl-2-phenylpyridine.
What is the SMILES notation for 2-[3-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)benzene-6-id-1-yl]pyridine;iridium;3-methyl-2-phenylpyridine?
The canonical SMILES for 2-[3-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)benzene-6-id-1-yl]pyridine;iridium;3-methyl-2-phenylpyridine is C[Si]1(C)c2ccccc2-c2cccc(-c3cc[c-]c(-c4ccccn4)c3)c21.Cc1cccnc1-c1[c-]cccc1.[Ir].
What is the InChIKey of 2-[3-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)benzene-6-id-1-yl]pyridine;iridium;3-methyl-2-phenylpyridine?
The InChIKey is XBROONWDMNKWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20NSi.C12H10N.Ir/c1-27(2)24-15-4-3-11-21(24)22-13-8-12-20(25(22)27)18-9-7-10-19(17-18)23-14-5-6-16-26-23;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;/h3-9,11-17H,1-2H3;2-7,9H,1H3;/q2*-1;.
What are the key properties of 2-[3-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)benzene-6-id-1-yl]pyridine;iridium;3-methyl-2-phenylpyridine?
2-[3-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)benzene-6-id-1-yl]pyridine;iridium;3-methyl-2-phenylpyridine has a molecular weight of 722.96 g/mol, XLogP of 7.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)benzene-6-id-1-yl]pyridine;iridium;3-methyl-2-phenylpyridine is sourced from PubChem (CID 153423506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).