iridium;5-methyl-2-(1-methyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;2-phenylpyridine

C43H30IrN4S-2 — CID 164827228

IUPACiridium;5-methyl-2-(1-methyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;2-phenylpyridine
SMILESCc1ccc2c(n1)nc(-c1[c-]cc(C)c3c1sc1cc(-c4ccccc4)ccc13)n2-c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C32H22N3S.C11H8N.Ir/c1-20-13-16-26(30-29(20)25-17-15-23(19-28(25)36-30)22-9-5-3-6-10-22)32-34-31-27(18-14-21(2)33-31)35(32)24-11-7-4-8-12-24;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-15,17-19H,1-2H3;1-6,8-9H;/q2*-1;
InChIKeyQTOZHSYKXOJXOE-UHFFFAOYSA-N
MW827.03 g/mol
LogP11.09
Rot. Bonds4

About iridium;5-methyl-2-(1-methyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;2-phenylpyridine

iridium;5-methyl-2-(1-methyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;2-phenylpyridine (PubChem CID 164827228) has the molecular formula C43H30IrN4S-2 and a molecular weight of 827.03 g/mol. Its IUPAC name is iridium;5-methyl-2-(1-methyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;5-methyl-2-(1-methyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;2-phenylpyridine
PubChem CID164827228
Molecular FormulaC43H30IrN4S-2
Molecular Weight827.03 g/mol
Exact Mass827.18
IUPAC Nameiridium;5-methyl-2-(1-methyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;2-phenylpyridine
SMILESCc1ccc2c(n1)nc(-c1[c-]cc(C)c3c1sc1cc(-c4ccccc4)ccc13)n2-c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C32H22N3S.C11H8N.Ir/c1-20-13-16-26(30-29(20)25-17-15-23(19-28(25)36-30)22-9-5-3-6-10-22)32-34-31-27(18-14-21(2)33-31)35(32)24-11-7-4-8-12-24;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-15,17-19H,1-2H3;1-6,8-9H;/q2*-1;
InChIKeyQTOZHSYKXOJXOE-UHFFFAOYSA-N
XLogP11.09
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.03
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-2-(1-methyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine
CID 164826561
iridium;5-methyl-1-phenyl-2-phenylimidazo[4,5-b]pyridine;2-phenylpyridine
CID 164827189
iridium;5-methyl-2-(1-methyl-7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-c]isoquinoline;2-phenylpyridine
CID 164826548
1,6-diphenyl-2-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine
CID 164824958
2-(1-methyl-7-phenyldibenzothiophen-4-yl)-1,5-diphenylimidazo[4,5-b]pyridine
CID 164825932
2,5-dimethyl-8-(3-phenylimidazo[4,5-c]pyridin-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156669213
6-(3H-dibenzothiophen-3-id-4-yl)-5-phenylimidazo[4,5-c]pyridazine;iridium;2-phenylpyridine
CID 164826092
iridium;2-methyl-8-(1-phenylimidazo[4,5-b]pyridin-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
CID 164825325
iridium;6-methyl-2-(1-methyl-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-c]pyridine;2-phenylpyridine
CID 164825769
iridium;2-phenylpyridine;9-phenyl-3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]carbazole
CID 153423282
dimethyl(phosphanyl)phosphane;iridium;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole;4-phenyl-2-phenylpyridine;2-phenylpyridine
CID 158033018
iridium;2-methyl-8-(5-phenylimidazo[4,5-e]tetrazin-6-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
CID 164827363

Frequently Asked Questions

What is the IUPAC name of iridium;5-methyl-2-(1-methyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;2-phenylpyridine?
The IUPAC name of iridium;5-methyl-2-(1-methyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;2-phenylpyridine (CID 164827228) is iridium;5-methyl-2-(1-methyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;2-phenylpyridine.
What is the SMILES notation for iridium;5-methyl-2-(1-methyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;2-phenylpyridine?
The canonical SMILES for iridium;5-methyl-2-(1-methyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;2-phenylpyridine is Cc1ccc2c(n1)nc(-c1[c-]cc(C)c3c1sc1cc(-c4ccccc4)ccc13)n2-c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;5-methyl-2-(1-methyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;2-phenylpyridine?
The InChIKey is QTOZHSYKXOJXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N3S.C11H8N.Ir/c1-20-13-16-26(30-29(20)25-17-15-23(19-28(25)36-30)22-9-5-3-6-10-22)32-34-31-27(18-14-21(2)33-31)35(32)24-11-7-4-8-12-24;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-15,17-19H,1-2H3;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;5-methyl-2-(1-methyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;2-phenylpyridine?
iridium;5-methyl-2-(1-methyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;2-phenylpyridine has a molecular weight of 827.03 g/mol, XLogP of 11.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;5-methyl-2-(1-methyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;2-phenylpyridine is sourced from PubChem (CID 164827228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).