iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-2-id-1-yl]benzimidazole;2-[4-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol

C93H86IrN6O-2 — CID 171438845

About iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-2-id-1-yl]benzimidazole;2-[4-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol

iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-2-id-1-yl]benzimidazole;2-[4-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 171438845) has the molecular formula C93H86IrN6O-2 and a molecular weight of 1495.97 g/mol. Its IUPAC name is iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-2-id-1-yl]benzimidazole;2-[4-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-2-id-1-yl]benzimidazole;2-[4-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 171438845
• Molecular Formula: C93H86IrN6O-2
• Molecular Weight: 1495.97 g/mol
• Exact Mass: 1495.65
• IUPAC Name: iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-2-id-1-yl]benzimidazole;2-[4-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)ccc2)nc2ccccc21.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2ccccc2O)nc2c(-c3[c-]cccc3)cccc21.[Ir]
• InChI: InChI=1S/C56H53N4.C37H33N2O.Ir/c1-35(2)45-31-43(39-20-11-9-12-21-39)32-46(36(3)4)53(45)59-51-28-17-15-26-49(51)57-55(59)41-24-19-25-42(30-41)56-58-50-27-16-18-29-52(50)60(56)54-47(37(5)6)33-44(34-48(54)38(7)8)40-22-13-10-14-23-40;1-24(2)31-22-28(26-14-7-5-8-15-26)23-32(25(3)4)36(31)39-33-20-13-19-29(27-16-9-6-10-17-27)35(33)38-37(39)30-18-11-12-21-34(30)40;/h9-29,31-38H,1-8H3;5-16,18-25,40H,1-4H3;/q2*-1
• InChIKey: WDLHSYQCGUPIKM-UHFFFAOYSA-N
• XLogP: 25.10
• TPSA: 73.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1495.97
LogP ≤ 5	25.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-2-id-1-yl]benzimidazole;2-[4-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol?

The IUPAC name of iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-2-id-1-yl]benzimidazole;2-[4-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol (CID 171438845) is iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-2-id-1-yl]benzimidazole;2-[4-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol.

What is the SMILES notation for iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-2-id-1-yl]benzimidazole;2-[4-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol?

The canonical SMILES for iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-2-id-1-yl]benzimidazole;2-[4-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)ccc2)nc2ccccc21.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2ccccc2O)nc2c(-c3[c-]cccc3)cccc21.[Ir].

What is the InChIKey of iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-2-id-1-yl]benzimidazole;2-[4-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol?

The InChIKey is WDLHSYQCGUPIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H53N4.C37H33N2O.Ir/c1-35(2)45-31-43(39-20-11-9-12-21-39)32-46(36(3)4)53(45)59-51-28-17-15-26-49(51)57-55(59)41-24-19-25-42(30-41)56-58-50-27-16-18-29-52(50)60(56)54-47(37(5)6)33-44(34-48(54)38(7)8)40-22-13-10-14-23-40;1-24(2)31-22-28(26-14-7-5-8-15-26)23-32(25(3)4)36(31)39-33-20-13-19-29(27-16-9-6-10-17-27)35(33)38-37(39)30-18-11-12-21-34(30)40;/h9-29,31-38H,1-8H3;5-16,18-25,40H,1-4H3;/q2*-1;.

What are the key properties of iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-2-id-1-yl]benzimidazole;2-[4-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol?

iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-2-id-1-yl]benzimidazole;2-[4-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 1495.97 g/mol, XLogP of 25.10, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-2-id-1-yl]benzimidazole;2-[4-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 171438845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).