iridium;2-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

C54H54IrN4SSi-2 — CID 156670158

About iridium;2-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

iridium;2-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (PubChem CID 156670158) has the molecular formula C54H54IrN4SSi-2 and a molecular weight of 1011.42 g/mol. Its IUPAC name is iridium;2-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: iridium;2-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
• PubChem CID: 156670158
• Molecular Formula: C54H54IrN4SSi-2
• Molecular Weight: 1011.42 g/mol
• Exact Mass: 1011.35
• IUPAC Name: iridium;2-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
• SMILES: CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1ccc2c(n1)sc1c[c-]c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)cc12.[Ir]
• InChI: InChI=1S/C37H32N3S.C17H22NSi.Ir/c1-22(2)29-20-27(25-11-7-6-8-12-25)21-30(23(3)4)35(29)40-33-14-10-9-13-32(33)39-36(40)26-16-18-34-31(19-26)28-17-15-24(5)38-37(28)41-34;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h6-15,17-23H,1-5H3;6-9,11-13H,1-5H3;/q2*-1
• InChIKey: HRRPEGQCGSJOQM-UHFFFAOYSA-N
• XLogP: 14.69
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.42
LogP ≤ 5	14.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 iridium;2-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The IUPAC name of iridium;2-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (CID 156670158) is iridium;2-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.

What is the SMILES notation for iridium;2-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The canonical SMILES for iridium;2-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane is CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1ccc2c(n1)sc1c[c-]c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)cc12.[Ir].

What is the InChIKey of iridium;2-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The InChIKey is HRRPEGQCGSJOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N3S.C17H22NSi.Ir/c1-22(2)29-20-27(25-11-7-6-8-12-25)21-30(23(3)4)35(29)40-33-14-10-9-13-32(33)39-36(40)26-16-18-34-31(19-26)28-17-15-24(5)38-37(28)41-34;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h6-15,17-23H,1-5H3;6-9,11-13H,1-5H3;/q2*-1;.

What are the key properties of iridium;2-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

iridium;2-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane has a molecular weight of 1011.42 g/mol, XLogP of 14.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane is sourced from PubChem (CID 156670158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).