4-tert-butyl-2-(7,8-dimethyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-phenylpyridine

C34H30IrN2S-2 — CID 167425364

IUPAC4-tert-butyl-2-(7,8-dimethyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-phenylpyridine
SMILESCc1cc2sc3c(-c4cc(C(C)(C)C)ccn4)[c-]ccc3c2cc1C.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C23H22NS.C11H8N.Ir/c1-14-11-19-17-7-6-8-18(22(17)25-21(19)12-15(14)2)20-13-16(9-10-24-20)23(3,4)5;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-7,9-13H,1-5H3;1-6,8-9H;/q2*-1;
InChIKeyGIVJFQQBDXHXTC-UHFFFAOYSA-N
MW690.91 g/mol
LogP9.38
Rot. Bonds2

About 4-tert-butyl-2-(7,8-dimethyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-phenylpyridine

4-tert-butyl-2-(7,8-dimethyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-phenylpyridine (PubChem CID 167425364) has the molecular formula C34H30IrN2S-2 and a molecular weight of 690.91 g/mol. Its IUPAC name is 4-tert-butyl-2-(7,8-dimethyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name4-tert-butyl-2-(7,8-dimethyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-phenylpyridine
PubChem CID167425364
Molecular FormulaC34H30IrN2S-2
Molecular Weight690.91 g/mol
Exact Mass691.18
IUPAC Name4-tert-butyl-2-(7,8-dimethyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-phenylpyridine
SMILESCc1cc2sc3c(-c4cc(C(C)(C)C)ccn4)[c-]ccc3c2cc1C.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C23H22NS.C11H8N.Ir/c1-14-11-19-17-7-6-8-18(22(17)25-21(19)12-15(14)2)20-13-16(9-10-24-20)23(3,4)5;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-7,9-13H,1-5H3;1-6,8-9H;/q2*-1;
InChIKeyGIVJFQQBDXHXTC-UHFFFAOYSA-N
XLogP9.38
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.91
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 167425350
4-tert-butyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576059
iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(2,3,3-trimethylbutan-2-yl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
CID 166574432
bis(4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+);2-phenylpyridine
CID 167425260
iridium;2-phenylpyridine;trimethyl-[6-(5-methyl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]silane
CID 155608412
4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;4,5-dimethyl-2-phenylpyridine;iridium
CID 176851564
bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 160793818
2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-tert-butylpyridine;iridium;5-methyl-2-phenylpyridine
CID 168829787
iridium;2-phenyl-5-propan-2-ylpyridine;trimethyl-(6-pyridin-2-yl-7H-dibenzothiophen-7-id-3-yl)silane
CID 155608718
4-tert-butyl-2-(1,2-dimethyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 168829662
CID 164803437
CID 164803437
iridium;2-phenylpyridine;4-propan-2-yl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine
CID 170518880

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(7,8-dimethyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-phenylpyridine?
The IUPAC name of 4-tert-butyl-2-(7,8-dimethyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-phenylpyridine (CID 167425364) is 4-tert-butyl-2-(7,8-dimethyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-phenylpyridine.
What is the SMILES notation for 4-tert-butyl-2-(7,8-dimethyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-phenylpyridine?
The canonical SMILES for 4-tert-butyl-2-(7,8-dimethyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-phenylpyridine is Cc1cc2sc3c(-c4cc(C(C)(C)C)ccn4)[c-]ccc3c2cc1C.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 4-tert-butyl-2-(7,8-dimethyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-phenylpyridine?
The InChIKey is GIVJFQQBDXHXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22NS.C11H8N.Ir/c1-14-11-19-17-7-6-8-18(22(17)25-21(19)12-15(14)2)20-13-16(9-10-24-20)23(3,4)5;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-7,9-13H,1-5H3;1-6,8-9H;/q2*-1;.
What are the key properties of 4-tert-butyl-2-(7,8-dimethyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-phenylpyridine?
4-tert-butyl-2-(7,8-dimethyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-phenylpyridine has a molecular weight of 690.91 g/mol, XLogP of 9.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(7,8-dimethyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 167425364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).