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

C45H40IrN2OS-2 — CID 168829963

IUPAC5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,2-dimethyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2,6-dimethylphenyl)pyridine;iridium;2-phenylpyridine
SMILES[2H]C([2H])(c1cnc(-c2[c-]ccc3c2oc2c3ccc3sc(C)c(C)c32)cc1-c1c(C)cccc1C)C(C)(C)C.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C34H32NOS.C11H8N.Ir/c1-19-10-8-11-20(2)30(19)27-16-28(35-18-23(27)17-34(5,6)7)26-13-9-12-24-25-14-15-29-31(21(3)22(4)37-29)33(25)36-32(24)26;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h8-12,14-16,18H,17H2,1-7H3;1-6,8-9H;/q2*-1;/i17D2;;
InChIKeyULNPPFQFEWDPPY-MXXAFVANSA-N
MW851.12 g/mol
LogP12.70
Rot. Bonds4

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

5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,2-dimethyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2,6-dimethylphenyl)pyridine;iridium;2-phenylpyridine (PubChem CID 168829963) has the molecular formula C45H40IrN2OS-2 and a molecular weight of 851.12 g/mol. Its IUPAC name is 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,2-dimethyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2,6-dimethylphenyl)pyridine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,2-dimethyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2,6-dimethylphenyl)pyridine;iridium;2-phenylpyridine
PubChem CID168829963
Molecular FormulaC45H40IrN2OS-2
Molecular Weight851.12 g/mol
Exact Mass851.26
IUPAC Name5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,2-dimethyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2,6-dimethylphenyl)pyridine;iridium;2-phenylpyridine
SMILES[2H]C([2H])(c1cnc(-c2[c-]ccc3c2oc2c3ccc3sc(C)c(C)c32)cc1-c1c(C)cccc1C)C(C)(C)C.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C34H32NOS.C11H8N.Ir/c1-19-10-8-11-20(2)30(19)27-16-28(35-18-23(27)17-34(5,6)7)26-13-9-12-24-25-14-15-29-31(21(3)22(4)37-29)33(25)36-32(24)26;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h8-12,14-16,18H,17H2,1-7H3;1-6,8-9H;/q2*-1;/i17D2;;
InChIKeyULNPPFQFEWDPPY-MXXAFVANSA-N
XLogP12.70
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.12
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

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
4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine
CID 168829280
4-(2,6-dimethylphenyl)-5-methyl-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine
CID 168829831
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
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2,3-dimethyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine
CID 168829462
2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 168829437
2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine
CID 168829322
2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 168829704
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
2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(2,6-dimethylphenyl)-4-propan-2-ylpyridine;iridium;2-phenylpyridine
CID 168829439
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine
CID 168829804
2-(1,2-dimethyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine
CID 168829191

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,2-dimethyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2,6-dimethylphenyl)pyridine;iridium;2-phenylpyridine?
The IUPAC name of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,2-dimethyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2,6-dimethylphenyl)pyridine;iridium;2-phenylpyridine (CID 168829963) is 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,2-dimethyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2,6-dimethylphenyl)pyridine;iridium;2-phenylpyridine.
What is the SMILES notation for 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,2-dimethyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2,6-dimethylphenyl)pyridine;iridium;2-phenylpyridine?
The canonical SMILES for 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,2-dimethyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2,6-dimethylphenyl)pyridine;iridium;2-phenylpyridine is [2H]C([2H])(c1cnc(-c2[c-]ccc3c2oc2c3ccc3sc(C)c(C)c32)cc1-c1c(C)cccc1C)C(C)(C)C.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,2-dimethyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2,6-dimethylphenyl)pyridine;iridium;2-phenylpyridine?
The InChIKey is ULNPPFQFEWDPPY-MXXAFVANSA-N. The full InChI is InChI=1S/C34H32NOS.C11H8N.Ir/c1-19-10-8-11-20(2)30(19)27-16-28(35-18-23(27)17-34(5,6)7)26-13-9-12-24-25-14-15-29-31(21(3)22(4)37-29)33(25)36-32(24)26;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h8-12,14-16,18H,17H2,1-7H3;1-6,8-9H;/q2*-1;/i17D2;;.
What are the key properties of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,2-dimethyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2,6-dimethylphenyl)pyridine;iridium;2-phenylpyridine?
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,2-dimethyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2,6-dimethylphenyl)pyridine;iridium;2-phenylpyridine has a molecular weight of 851.12 g/mol, XLogP of 12.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,2-dimethyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2,6-dimethylphenyl)pyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 168829963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).