tris([4-[6-(3H-1-benzothiophen-3-id-2-yl)-3-pyridinyl]phenyl]-triphenylsilane);iridium(3+)

C111H78IrN3S3Si3 — CID 16754123

IUPACtris([4-[6-(3H-1-benzothiophen-3-id-2-yl)-3-pyridinyl]phenyl]-triphenylsilane);iridium(3+)
SMILES[Ir+3].[c-]1c(-c2ccc(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)cn2)sc2ccccc12.[c-]1c(-c2ccc(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)cn2)sc2ccccc12.[c-]1c(-c2ccc(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)cn2)sc2ccccc12
InChIInChI=1S/3C37H26NSSi.Ir/c3*1-4-13-31(14-5-1)40(32-15-6-2-7-16-32,33-17-8-3-9-18-33)34-23-20-28(21-24-34)30-22-25-35(38-27-30)37-26-29-12-10-11-19-36(29)39-37;/h3*1-25,27H;/q3*-1;+3
InChIKeyKNWQQDIUPADGQA-UHFFFAOYSA-N
MW1826.54 g/mol
LogP20.42
Rot. Bonds18

About tris([4-[6-(3H-1-benzothiophen-3-id-2-yl)-3-pyridinyl]phenyl]-triphenylsilane);iridium(3+)

tris([4-[6-(3H-1-benzothiophen-3-id-2-yl)-3-pyridinyl]phenyl]-triphenylsilane);iridium(3+) (PubChem CID 16754123) has the molecular formula C111H78IrN3S3Si3 and a molecular weight of 1826.54 g/mol. Its IUPAC name is tris([4-[6-(3H-1-benzothiophen-3-id-2-yl)-3-pyridinyl]phenyl]-triphenylsilane);iridium(3+).

Molecular Properties

Compound Nametris([4-[6-(3H-1-benzothiophen-3-id-2-yl)-3-pyridinyl]phenyl]-triphenylsilane);iridium(3+)
PubChem CID16754123
Molecular FormulaC111H78IrN3S3Si3
Molecular Weight1826.54 g/mol
Exact Mass1825.43
IUPAC Nametris([4-[6-(3H-1-benzothiophen-3-id-2-yl)-3-pyridinyl]phenyl]-triphenylsilane);iridium(3+)
SMILES[Ir+3].[c-]1c(-c2ccc(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)cn2)sc2ccccc12.[c-]1c(-c2ccc(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)cn2)sc2ccccc12.[c-]1c(-c2ccc(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)cn2)sc2ccccc12
InChIInChI=1S/3C37H26NSSi.Ir/c3*1-4-13-31(14-5-1)40(32-15-6-2-7-16-32,33-17-8-3-9-18-33)34-23-20-28(21-24-34)30-22-25-35(38-27-30)37-26-29-12-10-11-19-36(29)39-37;/h3*1-25,27H;/q3*-1;+3
InChIKeyKNWQQDIUPADGQA-UHFFFAOYSA-N
XLogP20.42
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001826.54
LogP ≤ 520.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

triphenyl-[6-[4-(5-triphenylsilyl-2-pyridinyl)phenyl]-3-pyridinyl]silane
CID 177296299
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;pentane-2,4-dione
CID 59413495
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);3-benzylpentane-2,4-diol;iridium
CID 59748604
diphenyl-bis(4-pyridin-3-ylphenyl)silane
CID 89499878
CID 158909603
CID 158909603
[4-(4-methylphenyl)phenyl]-triphenylsilane
CID 123512514
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(1-benzothiophen-2-yl)pyridine;iridium
CID 158906670
2-(3,5-diphenylphenyl)-5-[6-(3,5-diphenylphenyl)-3-pyridinyl]pyridine
CID 59629341
4-(4-triphenylsilylphenyl)aniline
CID 140709059
2-(3-phenylphenyl)-5-[6-(3-phenylphenyl)-3-pyridinyl]pyridine
CID 59629353
5-dibenzothiophen-2-yl-2-[10-(4-phenylphenyl)anthracen-9-yl]pyridine
CID 153187941
dibenzothiophen-2-yl-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)-diphenylsilane
CID 90250529

Frequently Asked Questions

What is the IUPAC name of tris([4-[6-(3H-1-benzothiophen-3-id-2-yl)-3-pyridinyl]phenyl]-triphenylsilane);iridium(3+)?
The IUPAC name of tris([4-[6-(3H-1-benzothiophen-3-id-2-yl)-3-pyridinyl]phenyl]-triphenylsilane);iridium(3+) (CID 16754123) is tris([4-[6-(3H-1-benzothiophen-3-id-2-yl)-3-pyridinyl]phenyl]-triphenylsilane);iridium(3+).
What is the SMILES notation for tris([4-[6-(3H-1-benzothiophen-3-id-2-yl)-3-pyridinyl]phenyl]-triphenylsilane);iridium(3+)?
The canonical SMILES for tris([4-[6-(3H-1-benzothiophen-3-id-2-yl)-3-pyridinyl]phenyl]-triphenylsilane);iridium(3+) is [Ir+3].[c-]1c(-c2ccc(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)cn2)sc2ccccc12.[c-]1c(-c2ccc(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)cn2)sc2ccccc12.[c-]1c(-c2ccc(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)cn2)sc2ccccc12.
What is the InChIKey of tris([4-[6-(3H-1-benzothiophen-3-id-2-yl)-3-pyridinyl]phenyl]-triphenylsilane);iridium(3+)?
The InChIKey is KNWQQDIUPADGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C37H26NSSi.Ir/c3*1-4-13-31(14-5-1)40(32-15-6-2-7-16-32,33-17-8-3-9-18-33)34-23-20-28(21-24-34)30-22-25-35(38-27-30)37-26-29-12-10-11-19-36(29)39-37;/h3*1-25,27H;/q3*-1;+3.
What are the key properties of tris([4-[6-(3H-1-benzothiophen-3-id-2-yl)-3-pyridinyl]phenyl]-triphenylsilane);iridium(3+)?
tris([4-[6-(3H-1-benzothiophen-3-id-2-yl)-3-pyridinyl]phenyl]-triphenylsilane);iridium(3+) has a molecular weight of 1826.54 g/mol, XLogP of 20.42, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris([4-[6-(3H-1-benzothiophen-3-id-2-yl)-3-pyridinyl]phenyl]-triphenylsilane);iridium(3+) is sourced from PubChem (CID 16754123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).