8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine

C32H23IrN3OS-2 — CID 168828132

IUPAC8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
SMILESCc1ccc2c(n1)oc1c(-c3cc4c(C)c(C)sc4cn3)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C21H15N2OS.C11H8N.Ir/c1-11-7-8-15-14-5-4-6-16(20(14)24-21(15)23-11)18-9-17-12(2)13(3)25-19(17)10-22-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-5,7-10H,1-3H3;1-6,8-9H;/q2*-1;
InChIKeyGTHHGJMURDSWMC-UHFFFAOYSA-N
MW689.84 g/mol
LogP8.53
Rot. Bonds2

About 8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine

8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine (PubChem CID 168828132) has the molecular formula C32H23IrN3OS-2 and a molecular weight of 689.84 g/mol. Its IUPAC name is 8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine.

Molecular Properties

Compound Name8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
PubChem CID168828132
Molecular FormulaC32H23IrN3OS-2
Molecular Weight689.84 g/mol
Exact Mass690.12
IUPAC Name8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
SMILESCc1ccc2c(n1)oc1c(-c3cc4c(C)c(C)sc4cn3)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C21H15N2OS.C11H8N.Ir/c1-11-7-8-15-14-5-4-6-16(20(14)24-21(15)23-11)18-9-17-12(2)13(3)25-19(17)10-22-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-5,7-10H,1-3H3;1-6,8-9H;/q2*-1;
InChIKeyGTHHGJMURDSWMC-UHFFFAOYSA-N
XLogP8.53
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.84
LogP ≤ 58.53
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

8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine
CID 168828401
8-(2,3-dimethylthieno[2,3-c]pyridin-7-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 168828921
8-(2,3-dimethylthieno[2,3-b]pyridin-6-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine
CID 168828899
iridium;2-phenylpyridine;8-(6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-3-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 168828653
iridium;2-methyl-8-(4-quinolin-6-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
CID 176779388
iridium;2-methyl-8-[4-(5-methylquinolin-6-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
CID 176779152
8-[4-[2-(2,6-dimethylphenyl)-5-methylquinolin-6-yl]-5-methyl-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 176779118
8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 168828887
iridium;2-methyl-8-[5-methyl-4-(3-methyl-6-phenylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
CID 176779542
iridium(3+);bis(2-phenyl-5-(trideuteriomethyl)pyridine);8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 170655079
iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-6-phenylpyridine
CID 154590217
5-tert-butyl-2-phenylpyridine;iridium;8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 153485041

Frequently Asked Questions

What is the IUPAC name of 8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine?
The IUPAC name of 8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine (CID 168828132) is 8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine.
What is the SMILES notation for 8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine?
The canonical SMILES for 8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine is Cc1ccc2c(n1)oc1c(-c3cc4c(C)c(C)sc4cn3)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine?
The InChIKey is GTHHGJMURDSWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N2OS.C11H8N.Ir/c1-11-7-8-15-14-5-4-6-16(20(14)24-21(15)23-11)18-9-17-12(2)13(3)25-19(17)10-22-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-5,7-10H,1-3H3;1-6,8-9H;/q2*-1;.
What are the key properties of 8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine?
8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine has a molecular weight of 689.84 g/mol, XLogP of 8.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine is sourced from PubChem (CID 168828132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).