4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)pyridine;iridium;2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

C37H35IrN3O-2 — CID 153435416

About 4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)pyridine;iridium;2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)pyridine;iridium;2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (PubChem CID 153435416) has the molecular formula C37H35IrN3O-2 and a molecular weight of 739.99 g/mol. Its IUPAC name is 4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)pyridine;iridium;2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: 4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)pyridine;iridium;2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• PubChem CID: 153435416
• Molecular Formula: C37H35IrN3O-2
• Molecular Weight: 739.99 g/mol
• Exact Mass: 740.30
• IUPAC Name: 4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)pyridine;iridium;2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c[c-]ccc12.[2H]C1(c2ccncc2)CC2CCC1C2.[Ir]
• InChI: InChI=1S/C13H12N.C12H8NO.C12H15N.Ir/c1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;1-8-6-7-10-9-4-2-3-5-11(9)14-12(10)13-8;1-2-11-7-9(1)8-12(11)10-3-5-13-6-4-10;/h3-6,8-9H,1-2H3;2,4-7H,1H3;3-6,9,11-12H,1-2,7-8H2;/q2*-1;;/i1D3,2D3;1D3;12D
• InChIKey: YRGPRUOUHDBAET-XPARUGBPSA-N
• XLogP: 9.24
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.99
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)pyridine;iridium;2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The IUPAC name of 4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)pyridine;iridium;2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (CID 153435416) is 4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)pyridine;iridium;2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

What is the SMILES notation for 4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)pyridine;iridium;2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The canonical SMILES for 4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)pyridine;iridium;2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c[c-]ccc12.[2H]C1(c2ccncc2)CC2CCC1C2.[Ir].

What is the InChIKey of 4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)pyridine;iridium;2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The InChIKey is YRGPRUOUHDBAET-XPARUGBPSA-N. The full InChI is InChI=1S/C13H12N.C12H8NO.C12H15N.Ir/c1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;1-8-6-7-10-9-4-2-3-5-11(9)14-12(10)13-8;1-2-11-7-9(1)8-12(11)10-3-5-13-6-4-10;/h3-6,8-9H,1-2H3;2,4-7H,1H3;3-6,9,11-12H,1-2,7-8H2;/q2*-1;;/i1D3,2D3;1D3;12D;.

What are the key properties of 4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)pyridine;iridium;2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)pyridine;iridium;2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 739.99 g/mol, XLogP of 9.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)pyridine;iridium;2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 153435416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).