[4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-1-(4-phenylphenyl)-2H-benzimidazol-3-ide;iridium(3+)

C54H52IrN3Si — CID 167331824

About [4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-1-(4-phenylphenyl)-2H-benzimidazol-3-ide;iridium(3+)

[4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-1-(4-phenylphenyl)-2H-benzimidazol-3-ide;iridium(3+) (PubChem CID 167331824) has the molecular formula C54H52IrN3Si and a molecular weight of 963.33 g/mol. Its IUPAC name is [4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-1-(4-phenylphenyl)-2H-benzimidazol-3-ide;iridium(3+).

Molecular Properties

• Compound Name: [4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-1-(4-phenylphenyl)-2H-benzimidazol-3-ide;iridium(3+)
• PubChem CID: 167331824
• Molecular Formula: C54H52IrN3Si
• Molecular Weight: 963.33 g/mol
• Exact Mass: 963.36
• IUPAC Name: [4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-1-(4-phenylphenyl)-2H-benzimidazol-3-ide;iridium(3+)
• SMILES: CC1(C)c2c[c-]c(C3[N-]c4ccccc4N3c3ccc(-c4ccccc4)cc3)cc2-c2ccccc21.C[Si](C)(C)c1cnc(-c2[c-]cccc2)cc1CC1CCCC1.[Ir+3]
• InChI: InChI=1S/C34H26N2.C20H26NSi.Ir/c1-34(2)29-13-7-6-12-27(29)28-22-25(18-21-30(28)34)33-35-31-14-8-9-15-32(31)36(33)26-19-16-24(17-20-26)23-10-4-3-5-11-23;1-22(2,3)20-15-21-19(17-11-5-4-6-12-17)14-18(20)13-16-9-7-8-10-16;/h3-17,19-22,33H,1-2H3;4-6,11,14-16H,7-10,13H2,1-3H3;/q-2;-1;+3
• InChIKey: PYCDDDSDEZTCRM-UHFFFAOYSA-N
• XLogP: 14.14
• TPSA: 30.23 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.33
LogP ≤ 5	14.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-1-(4-phenylphenyl)-2H-benzimidazol-3-ide;iridium(3+)?

The IUPAC name of [4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-1-(4-phenylphenyl)-2H-benzimidazol-3-ide;iridium(3+) (CID 167331824) is [4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-1-(4-phenylphenyl)-2H-benzimidazol-3-ide;iridium(3+).

What is the SMILES notation for [4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-1-(4-phenylphenyl)-2H-benzimidazol-3-ide;iridium(3+)?

The canonical SMILES for [4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-1-(4-phenylphenyl)-2H-benzimidazol-3-ide;iridium(3+) is CC1(C)c2c[c-]c(C3[N-]c4ccccc4N3c3ccc(-c4ccccc4)cc3)cc2-c2ccccc21.C[Si](C)(C)c1cnc(-c2[c-]cccc2)cc1CC1CCCC1.[Ir+3].

What is the InChIKey of [4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-1-(4-phenylphenyl)-2H-benzimidazol-3-ide;iridium(3+)?

The InChIKey is PYCDDDSDEZTCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N2.C20H26NSi.Ir/c1-34(2)29-13-7-6-12-27(29)28-22-25(18-21-30(28)34)33-35-31-14-8-9-15-32(31)36(33)26-19-16-24(17-20-26)23-10-4-3-5-11-23;1-22(2,3)20-15-21-19(17-11-5-4-6-12-17)14-18(20)13-16-9-7-8-10-16;/h3-17,19-22,33H,1-2H3;4-6,11,14-16H,7-10,13H2,1-3H3;/q-2;-1;+3.

What are the key properties of [4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-1-(4-phenylphenyl)-2H-benzimidazol-3-ide;iridium(3+)?

[4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-1-(4-phenylphenyl)-2H-benzimidazol-3-ide;iridium(3+) has a molecular weight of 963.33 g/mol, XLogP of 14.14, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-1-(4-phenylphenyl)-2H-benzimidazol-3-ide;iridium(3+) is sourced from PubChem (CID 167331824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).