iridium;1-methyl-2-[4-[2-[3-[2-[4-(1-methyl-2H-benzimidazol-3-id-2-yl)benzene-5-id-1-yl]ethyl]-5-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]ethyl]benzene-6-id-1-yl]benzimidazole

C67H51IrN5-4 — CID 165149062

About iridium;1-methyl-2-[4-[2-[3-[2-[4-(1-methyl-2H-benzimidazol-3-id-2-yl)benzene-5-id-1-yl]ethyl]-5-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]ethyl]benzene-6-id-1-yl]benzimidazole

iridium;1-methyl-2-[4-[2-[3-[2-[4-(1-methyl-2H-benzimidazol-3-id-2-yl)benzene-5-id-1-yl]ethyl]-5-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]ethyl]benzene-6-id-1-yl]benzimidazole (PubChem CID 165149062) has the molecular formula C67H51IrN5-4 and a molecular weight of 1118.40 g/mol. Its IUPAC name is iridium;1-methyl-2-[4-[2-[3-[2-[4-(1-methyl-2H-benzimidazol-3-id-2-yl)benzene-5-id-1-yl]ethyl]-5-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]ethyl]benzene-6-id-1-yl]benzimidazole.

Molecular Properties

• Compound Name: iridium;1-methyl-2-[4-[2-[3-[2-[4-(1-methyl-2H-benzimidazol-3-id-2-yl)benzene-5-id-1-yl]ethyl]-5-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]ethyl]benzene-6-id-1-yl]benzimidazole
• PubChem CID: 165149062
• Molecular Formula: C67H51IrN5-4
• Molecular Weight: 1118.40 g/mol
• Exact Mass: 1118.38
• IUPAC Name: iridium;1-methyl-2-[4-[2-[3-[2-[4-(1-methyl-2H-benzimidazol-3-id-2-yl)benzene-5-id-1-yl]ethyl]-5-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]ethyl]benzene-6-id-1-yl]benzimidazole
• SMILES: CN1c2ccccc2[N-]C1c1[c-]cc(CCc2cc(CCc3c[c-]c(-c4nc5ccccc5n4C)cc3)cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3-c3ccc(-c4ccccc4)cc3)c2)cc1.[Ir]
• InChI: InChI=1S/C67H51N5.Ir/c1-71-64-21-10-8-19-62(64)69-66(71)53-31-27-46(28-32-53)23-25-48-42-49(26-24-47-29-33-54(34-30-47)67-70-63-20-9-11-22-65(63)72(67)2)44-56(43-48)57-16-6-7-17-58(57)59-40-39-55(61-18-12-13-41-68-61)45-60(59)52-37-35-51(36-38-52)50-14-4-3-5-15-50;/h3-22,27-31,33,35-38,40-45,66H,23-26H2,1-2H3;/q-4
• InChIKey: PTBONARVCRINOD-UHFFFAOYSA-N
• XLogP: 16.09
• TPSA: 48.05 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1118.40
LogP ≤ 5	16.09
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 iridium;1-methyl-2-[4-[2-[3-[2-[4-(1-methyl-2H-benzimidazol-3-id-2-yl)benzene-5-id-1-yl]ethyl]-5-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]ethyl]benzene-6-id-1-yl]benzimidazole?

The IUPAC name of iridium;1-methyl-2-[4-[2-[3-[2-[4-(1-methyl-2H-benzimidazol-3-id-2-yl)benzene-5-id-1-yl]ethyl]-5-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]ethyl]benzene-6-id-1-yl]benzimidazole (CID 165149062) is iridium;1-methyl-2-[4-[2-[3-[2-[4-(1-methyl-2H-benzimidazol-3-id-2-yl)benzene-5-id-1-yl]ethyl]-5-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]ethyl]benzene-6-id-1-yl]benzimidazole.

What is the SMILES notation for iridium;1-methyl-2-[4-[2-[3-[2-[4-(1-methyl-2H-benzimidazol-3-id-2-yl)benzene-5-id-1-yl]ethyl]-5-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]ethyl]benzene-6-id-1-yl]benzimidazole?

The canonical SMILES for iridium;1-methyl-2-[4-[2-[3-[2-[4-(1-methyl-2H-benzimidazol-3-id-2-yl)benzene-5-id-1-yl]ethyl]-5-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]ethyl]benzene-6-id-1-yl]benzimidazole is CN1c2ccccc2[N-]C1c1[c-]cc(CCc2cc(CCc3c[c-]c(-c4nc5ccccc5n4C)cc3)cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3-c3ccc(-c4ccccc4)cc3)c2)cc1.[Ir].

What is the InChIKey of iridium;1-methyl-2-[4-[2-[3-[2-[4-(1-methyl-2H-benzimidazol-3-id-2-yl)benzene-5-id-1-yl]ethyl]-5-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]ethyl]benzene-6-id-1-yl]benzimidazole?

The InChIKey is PTBONARVCRINOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H51N5.Ir/c1-71-64-21-10-8-19-62(64)69-66(71)53-31-27-46(28-32-53)23-25-48-42-49(26-24-47-29-33-54(34-30-47)67-70-63-20-9-11-22-65(63)72(67)2)44-56(43-48)57-16-6-7-17-58(57)59-40-39-55(61-18-12-13-41-68-61)45-60(59)52-37-35-51(36-38-52)50-14-4-3-5-15-50;/h3-22,27-31,33,35-38,40-45,66H,23-26H2,1-2H3;/q-4;.

What are the key properties of iridium;1-methyl-2-[4-[2-[3-[2-[4-(1-methyl-2H-benzimidazol-3-id-2-yl)benzene-5-id-1-yl]ethyl]-5-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]ethyl]benzene-6-id-1-yl]benzimidazole?

iridium;1-methyl-2-[4-[2-[3-[2-[4-(1-methyl-2H-benzimidazol-3-id-2-yl)benzene-5-id-1-yl]ethyl]-5-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]ethyl]benzene-6-id-1-yl]benzimidazole has a molecular weight of 1118.40 g/mol, XLogP of 16.09, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;1-methyl-2-[4-[2-[3-[2-[4-(1-methyl-2H-benzimidazol-3-id-2-yl)benzene-5-id-1-yl]ethyl]-5-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]ethyl]benzene-6-id-1-yl]benzimidazole is sourced from PubChem (CID 165149062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).