iridium;2-[1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-9-[6-[(1S)-1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-2-pyridinyl]-1H-carbazol-1-ide

C49H39IrN6-5 — CID 162495599

About iridium;2-[1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-9-[6-[(1S)-1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-2-pyridinyl]-1H-carbazol-1-ide

iridium;2-[1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-9-[6-[(1S)-1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-2-pyridinyl]-1H-carbazol-1-ide (PubChem CID 162495599) has the molecular formula C49H39IrN6-5 and a molecular weight of 904.11 g/mol. Its IUPAC name is iridium;2-[1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-9-[6-[(1S)-1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-2-pyridinyl]-1H-carbazol-1-ide.

Molecular Properties

• Compound Name: iridium;2-[1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-9-[6-[(1S)-1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-2-pyridinyl]-1H-carbazol-1-ide
• PubChem CID: 162495599
• Molecular Formula: C49H39IrN6-5
• Molecular Weight: 904.11 g/mol
• Exact Mass: 904.29
• IUPAC Name: iridium;2-[1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-9-[6-[(1S)-1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-2-pyridinyl]-1H-carbazol-1-ide
• SMILES: CN1[CH-]N(C(C)(c2[c-]cccc2)c2[c-]c3c(cc2)c2ccccc2n3-c2cccc([C@](C)(c3[c-]cccc3)N3[CH-]N(C)c4ccccc43)n2)c2ccccc21.[Ir]
• InChI: InChI=1S/C49H39N6.Ir/c1-48(35-18-7-5-8-19-35,53-33-51(3)41-24-13-15-26-43(41)53)37-30-31-39-38-22-11-12-23-40(38)55(45(39)32-37)47-29-17-28-46(50-47)49(2,36-20-9-6-10-21-36)54-34-52(4)42-25-14-16-27-44(42)54;/h5-18,20,22-31,33-34H,1-4H3;/q-5;/t48?,49-;/m0./s1
• InChIKey: SROCFFLTVGBIGL-FFHACYOXSA-N
• XLogP: 10.26
• TPSA: 30.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.11
LogP ≤ 5	10.26
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;2-[1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-9-[6-[(1S)-1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-2-pyridinyl]-1H-carbazol-1-ide?

The IUPAC name of iridium;2-[1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-9-[6-[(1S)-1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-2-pyridinyl]-1H-carbazol-1-ide (CID 162495599) is iridium;2-[1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-9-[6-[(1S)-1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-2-pyridinyl]-1H-carbazol-1-ide.

What is the SMILES notation for iridium;2-[1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-9-[6-[(1S)-1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-2-pyridinyl]-1H-carbazol-1-ide?

The canonical SMILES for iridium;2-[1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-9-[6-[(1S)-1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-2-pyridinyl]-1H-carbazol-1-ide is CN1[CH-]N(C(C)(c2[c-]cccc2)c2[c-]c3c(cc2)c2ccccc2n3-c2cccc([C@](C)(c3[c-]cccc3)N3[CH-]N(C)c4ccccc43)n2)c2ccccc21.[Ir].

What is the InChIKey of iridium;2-[1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-9-[6-[(1S)-1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-2-pyridinyl]-1H-carbazol-1-ide?

The InChIKey is SROCFFLTVGBIGL-FFHACYOXSA-N. The full InChI is InChI=1S/C49H39N6.Ir/c1-48(35-18-7-5-8-19-35,53-33-51(3)41-24-13-15-26-43(41)53)37-30-31-39-38-22-11-12-23-40(38)55(45(39)32-37)47-29-17-28-46(50-47)49(2,36-20-9-6-10-21-36)54-34-52(4)42-25-14-16-27-44(42)54;/h5-18,20,22-31,33-34H,1-4H3;/q-5;/t48?,49-;/m0./s1.

What are the key properties of iridium;2-[1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-9-[6-[(1S)-1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-2-pyridinyl]-1H-carbazol-1-ide?

iridium;2-[1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-9-[6-[(1S)-1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-2-pyridinyl]-1H-carbazol-1-ide has a molecular weight of 904.11 g/mol, XLogP of 10.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-[1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-9-[6-[(1S)-1-(3-methyl-2H-benzimidazol-2-id-1-yl)-1-phenylethyl]-2-pyridinyl]-1H-carbazol-1-ide is sourced from PubChem (CID 162495599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).