iridium;4-[8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-id-2-yl]benzonitrile;2-phenylpyridine

C60H45IrN5O-2 — CID 171051824

About iridium;4-[8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-id-2-yl]benzonitrile;2-phenylpyridine

iridium;4-[8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-id-2-yl]benzonitrile;2-phenylpyridine (PubChem CID 171051824) has the molecular formula C60H45IrN5O-2 and a molecular weight of 1044.27 g/mol. Its IUPAC name is iridium;4-[8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-id-2-yl]benzonitrile;2-phenylpyridine.

Molecular Properties

• Compound Name: iridium;4-[8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-id-2-yl]benzonitrile;2-phenylpyridine
• PubChem CID: 171051824
• Molecular Formula: C60H45IrN5O-2
• Molecular Weight: 1044.27 g/mol
• Exact Mass: 1044.33
• IUPAC Name: iridium;4-[8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-id-2-yl]benzonitrile;2-phenylpyridine
• SMILES: CC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2nc(-c4ccc(C#N)cc4)ccc23)nc2ccccc21.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C49H37N4O.C11H8N.Ir/c1-30(2)41-27-37(35-23-21-34(22-24-35)33-11-6-5-7-12-33)28-42(31(3)4)46(41)53-45-16-9-8-15-44(45)51-48(53)40-14-10-13-38-39-25-26-43(52-49(39)54-47(38)40)36-19-17-32(29-50)18-20-36;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-13,15-28,30-31H,1-4H3;1-6,8-9H;/q2*-1
• InChIKey: XAOZVZQQEHPQGH-UHFFFAOYSA-N
• XLogP: 15.45
• TPSA: 80.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1044.27
LogP ≤ 5	15.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;4-[8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-id-2-yl]benzonitrile;2-phenylpyridine?

The IUPAC name of iridium;4-[8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-id-2-yl]benzonitrile;2-phenylpyridine (CID 171051824) is iridium;4-[8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-id-2-yl]benzonitrile;2-phenylpyridine.

What is the SMILES notation for iridium;4-[8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-id-2-yl]benzonitrile;2-phenylpyridine?

The canonical SMILES for iridium;4-[8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-id-2-yl]benzonitrile;2-phenylpyridine is CC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2nc(-c4ccc(C#N)cc4)ccc23)nc2ccccc21.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of iridium;4-[8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-id-2-yl]benzonitrile;2-phenylpyridine?

The InChIKey is XAOZVZQQEHPQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37N4O.C11H8N.Ir/c1-30(2)41-27-37(35-23-21-34(22-24-35)33-11-6-5-7-12-33)28-42(31(3)4)46(41)53-45-16-9-8-15-44(45)51-48(53)40-14-10-13-38-39-25-26-43(52-49(39)54-47(38)40)36-19-17-32(29-50)18-20-36;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-13,15-28,30-31H,1-4H3;1-6,8-9H;/q2*-1;.

What are the key properties of iridium;4-[8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-id-2-yl]benzonitrile;2-phenylpyridine?

iridium;4-[8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-id-2-yl]benzonitrile;2-phenylpyridine has a molecular weight of 1044.27 g/mol, XLogP of 15.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;4-[8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-id-2-yl]benzonitrile;2-phenylpyridine is sourced from PubChem (CID 171051824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).