4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(trideuteriomethyl)pyridine;iridium

C40H38IrN2OS-2 — CID 168829631

IUPAC4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(trideuteriomethyl)pyridine;iridium
SMILESCc1c[c-]c(-c2cc(C)c(C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c4cc(C)sc4ccc32)cc1CC(C)(C)C.[Ir]
InChIInChI=1S/C26H24NOS.C14H14N.Ir/c1-15-14-27-22(12-17(15)13-26(3,4)5)20-8-6-7-18-19-9-10-23-21(11-16(2)29-23)25(19)28-24(18)20;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h6-7,9-12,14H,13H2,1-5H3;4-6,8-9H,1-3H3;/q2*-1;/i1D3;;
InChIKeyDICFAHDOSISORS-GXXYEPOPSA-N
MW790.06 g/mol
LogP11.34
Rot. Bonds4

About 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(trideuteriomethyl)pyridine;iridium

4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(trideuteriomethyl)pyridine;iridium (PubChem CID 168829631) has the molecular formula C40H38IrN2OS-2 and a molecular weight of 790.06 g/mol. Its IUPAC name is 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(trideuteriomethyl)pyridine;iridium.

Molecular Properties

Compound Name4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(trideuteriomethyl)pyridine;iridium
PubChem CID168829631
Molecular FormulaC40H38IrN2OS-2
Molecular Weight790.06 g/mol
Exact Mass790.25
IUPAC Name4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(trideuteriomethyl)pyridine;iridium
SMILESCc1c[c-]c(-c2cc(C)c(C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c4cc(C)sc4ccc32)cc1CC(C)(C)C.[Ir]
InChIInChI=1S/C26H24NOS.C14H14N.Ir/c1-15-14-27-22(12-17(15)13-26(3,4)5)20-8-6-7-18-19-9-10-23-21(11-16(2)29-23)25(19)28-24(18)20;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h6-7,9-12,14H,13H2,1-5H3;4-6,8-9H,1-3H3;/q2*-1;/i1D3;;
InChIKeyDICFAHDOSISORS-GXXYEPOPSA-N
XLogP11.34
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.06
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(trideuteriomethyl)pyridine;iridium with MolForge

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Related Compounds

2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 168829909
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-(2,6-dimethylphenyl)-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-propan-2-ylpyridine;iridium
CID 168829239
4-tert-butyl-5-methyl-2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 168829513
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,2-dimethyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(2,6-dimethylphenyl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 168830000
8-[2-(1,1-dideuterio-2,2-dimethylpropyl)thieno[3,2-c]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 168828462
4-(2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(trideuteriomethyl)pyridine
CID 168829498
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)pyridine
CID 168829580
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;8-(2,3-dimethylthieno[3,2-b]pyridin-5-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 168828279
2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-tert-butyl-5-(2,6-dimethylphenyl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 168830085
8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-c]pyridin-5-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 168828554
5-(1,1-dideuterio-2,2,3,3-tetramethylbutyl)-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 153286219
4-tert-butyl-2-(1,2-dimethyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(2,6-dimethylphenyl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 168829388

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(trideuteriomethyl)pyridine;iridium?
The IUPAC name of 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(trideuteriomethyl)pyridine;iridium (CID 168829631) is 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(trideuteriomethyl)pyridine;iridium.
What is the SMILES notation for 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(trideuteriomethyl)pyridine;iridium?
The canonical SMILES for 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(trideuteriomethyl)pyridine;iridium is Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c4cc(C)sc4ccc32)cc1CC(C)(C)C.[Ir].
What is the InChIKey of 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(trideuteriomethyl)pyridine;iridium?
The InChIKey is DICFAHDOSISORS-GXXYEPOPSA-N. The full InChI is InChI=1S/C26H24NOS.C14H14N.Ir/c1-15-14-27-22(12-17(15)13-26(3,4)5)20-8-6-7-18-19-9-10-23-21(11-16(2)29-23)25(19)28-24(18)20;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h6-7,9-12,14H,13H2,1-5H3;4-6,8-9H,1-3H3;/q2*-1;/i1D3;;.
What are the key properties of 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(trideuteriomethyl)pyridine;iridium?
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(trideuteriomethyl)pyridine;iridium has a molecular weight of 790.06 g/mol, XLogP of 11.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(trideuteriomethyl)pyridine;iridium is sourced from PubChem (CID 168829631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).