iridium(3+);8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(9-[2-(4H-pyrimidin-4-id-5-yl)-4-pyridinyl]carbazole)

C58H35IrN10O — CID 171768048

About iridium(3+);8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(9-[2-(4H-pyrimidin-4-id-5-yl)-4-pyridinyl]carbazole)

iridium(3+);8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(9-[2-(4H-pyrimidin-4-id-5-yl)-4-pyridinyl]carbazole) (PubChem CID 171768048) has the molecular formula C58H35IrN10O and a molecular weight of 1080.20 g/mol. Its IUPAC name is iridium(3+);8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(9-[2-(4H-pyrimidin-4-id-5-yl)-4-pyridinyl]carbazole).

Molecular Properties

• Compound Name: iridium(3+);8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(9-[2-(4H-pyrimidin-4-id-5-yl)-4-pyridinyl]carbazole)
• PubChem CID: 171768048
• Molecular Formula: C58H35IrN10O
• Molecular Weight: 1080.20 g/mol
• Exact Mass: 1080.26
• IUPAC Name: iridium(3+);8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(9-[2-(4H-pyrimidin-4-id-5-yl)-4-pyridinyl]carbazole)
• SMILES: [Ir+3].[c-]1ccc2c(oc3ncccc32)c1-c1ccccn1.[c-]1ncncc1-c1cc(-n2c3ccccc3c3ccccc32)ccn1.[c-]1ncncc1-c1cc(-n2c3ccccc3c3ccccc32)ccn1
• InChI: InChI=1S/2C21H13N4.C16H9N2O.Ir/c2*1-3-7-20-17(5-1)18-6-2-4-8-21(18)25(20)16-9-10-24-19(11-16)15-12-22-14-23-13-15;1-2-9-17-14(8-1)13-6-3-5-11-12-7-4-10-18-16(12)19-15(11)13;/h2*1-12,14H;1-5,7-10H;/q3*-1;+3
• InChIKey: XQYXBCPDPGJROO-UHFFFAOYSA-N
• XLogP: 12.71
• TPSA: 126.12 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.20
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium(3+);8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(9-[2-(4H-pyrimidin-4-id-5-yl)-4-pyridinyl]carbazole)?

The IUPAC name of iridium(3+);8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(9-[2-(4H-pyrimidin-4-id-5-yl)-4-pyridinyl]carbazole) (CID 171768048) is iridium(3+);8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(9-[2-(4H-pyrimidin-4-id-5-yl)-4-pyridinyl]carbazole).

What is the SMILES notation for iridium(3+);8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(9-[2-(4H-pyrimidin-4-id-5-yl)-4-pyridinyl]carbazole)?

The canonical SMILES for iridium(3+);8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(9-[2-(4H-pyrimidin-4-id-5-yl)-4-pyridinyl]carbazole) is [Ir+3].[c-]1ccc2c(oc3ncccc32)c1-c1ccccn1.[c-]1ncncc1-c1cc(-n2c3ccccc3c3ccccc32)ccn1.[c-]1ncncc1-c1cc(-n2c3ccccc3c3ccccc32)ccn1.

What is the InChIKey of iridium(3+);8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(9-[2-(4H-pyrimidin-4-id-5-yl)-4-pyridinyl]carbazole)?

The InChIKey is XQYXBCPDPGJROO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H13N4.C16H9N2O.Ir/c2*1-3-7-20-17(5-1)18-6-2-4-8-21(18)25(20)16-9-10-24-19(11-16)15-12-22-14-23-13-15;1-2-9-17-14(8-1)13-6-3-5-11-12-7-4-10-18-16(12)19-15(11)13;/h2*1-12,14H;1-5,7-10H;/q3*-1;+3.

What are the key properties of iridium(3+);8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(9-[2-(4H-pyrimidin-4-id-5-yl)-4-pyridinyl]carbazole)?

iridium(3+);8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(9-[2-(4H-pyrimidin-4-id-5-yl)-4-pyridinyl]carbazole) has a molecular weight of 1080.20 g/mol, XLogP of 12.71, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(9-[2-(4H-pyrimidin-4-id-5-yl)-4-pyridinyl]carbazole) is sourced from PubChem (CID 171768048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).