3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-methyl-8-(6-propan-2-ylisoquinolin-1-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide

C54H39IrN2O2P-2 — CID 164702200

About 3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-methyl-8-(6-propan-2-ylisoquinolin-1-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide

3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-methyl-8-(6-propan-2-ylisoquinolin-1-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 164702200) has the molecular formula C54H39IrN2O2P-2 and a molecular weight of 971.11 g/mol. Its IUPAC name is 3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-methyl-8-(6-propan-2-ylisoquinolin-1-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

• Compound Name: 3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-methyl-8-(6-propan-2-ylisoquinolin-1-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• PubChem CID: 164702200
• Molecular Formula: C54H39IrN2O2P-2
• Molecular Weight: 971.11 g/mol
• Exact Mass: 971.24
• IUPAC Name: 3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-methyl-8-(6-propan-2-ylisoquinolin-1-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• SMILES: Cc1ccc2c(n1)oc1c(-c3nccc4cc(C(C)C)ccc34)[c-]ccc12.O=P(c1[c-]cc2ccccc2c1)(c1ccc2ccccc2c1)c1ccc2ccccc2c1.[Ir]
• InChI: InChI=1S/C30H20OP.C24H19N2O.Ir/c31-32(28-16-13-22-7-1-4-10-25(22)19-28,29-17-14-23-8-2-5-11-26(23)20-29)30-18-15-24-9-3-6-12-27(24)21-30;1-14(2)16-8-10-18-17(13-16)11-12-25-22(18)21-6-4-5-19-20-9-7-15(3)26-24(20)27-23(19)21;/h1-17,19-21H;4-5,7-14H,1-3H3;/q2*-1
• InChIKey: AIGPUSCCCKQRBQ-UHFFFAOYSA-N
• XLogP: 13.01
• TPSA: 55.99 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.11
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-methyl-8-(6-propan-2-ylisoquinolin-1-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The IUPAC name of 3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-methyl-8-(6-propan-2-ylisoquinolin-1-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 164702200) is 3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-methyl-8-(6-propan-2-ylisoquinolin-1-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

What is the SMILES notation for 3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-methyl-8-(6-propan-2-ylisoquinolin-1-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The canonical SMILES for 3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-methyl-8-(6-propan-2-ylisoquinolin-1-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is Cc1ccc2c(n1)oc1c(-c3nccc4cc(C(C)C)ccc34)[c-]ccc12.O=P(c1[c-]cc2ccccc2c1)(c1ccc2ccccc2c1)c1ccc2ccccc2c1.[Ir].

What is the InChIKey of 3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-methyl-8-(6-propan-2-ylisoquinolin-1-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The InChIKey is AIGPUSCCCKQRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20OP.C24H19N2O.Ir/c31-32(28-16-13-22-7-1-4-10-25(22)19-28,29-17-14-23-8-2-5-11-26(23)20-29)30-18-15-24-9-3-6-12-27(24)21-30;1-14(2)16-8-10-18-17(13-16)11-12-25-22(18)21-6-4-5-19-20-9-7-15(3)26-24(20)27-23(19)21;/h1-17,19-21H;4-5,7-14H,1-3H3;/q2*-1;.

What are the key properties of 3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-methyl-8-(6-propan-2-ylisoquinolin-1-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-methyl-8-(6-propan-2-ylisoquinolin-1-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 971.11 g/mol, XLogP of 13.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-methyl-8-(6-propan-2-ylisoquinolin-1-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 164702200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).