iridium(3+);tris(5-phenyl-8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-7H-pyrido[3,2-b]indol-7-ide)

C87H69IrN12 — CID 59348225

About iridium(3+);tris(5-phenyl-8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-7H-pyrido[3,2-b]indol-7-ide)

iridium(3+);tris(5-phenyl-8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-7H-pyrido[3,2-b]indol-7-ide) (PubChem CID 59348225) has the molecular formula C87H69IrN12 and a molecular weight of 1474.81 g/mol. Its IUPAC name is iridium(3+);tris(5-phenyl-8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-7H-pyrido[3,2-b]indol-7-ide).

Molecular Properties

• Compound Name: iridium(3+);tris(5-phenyl-8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-7H-pyrido[3,2-b]indol-7-ide)
• PubChem CID: 59348225
• Molecular Formula: C87H69IrN12
• Molecular Weight: 1474.81 g/mol
• Exact Mass: 1474.54
• IUPAC Name: iridium(3+);tris(5-phenyl-8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-7H-pyrido[3,2-b]indol-7-ide)
• SMILES: Cc1cc(C)c(-n2ccnc2-c2[c-]cc3c(c2)c2ncccc2n3-c2ccccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cc3c(c2)c2ncccc2n3-c2ccccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cc3c(c2)c2ncccc2n3-c2ccccc2)c(C)c1.[Ir+3]
• InChI: InChI=1S/3C29H23N4.Ir/c3*1-19-16-20(2)28(21(3)17-19)32-15-14-31-29(32)22-11-12-25-24(18-22)27-26(10-7-13-30-27)33(25)23-8-5-4-6-9-23;/h3*4-10,12-18H,1-3H3;/q3*-1;+3
• InChIKey: UOZAYHAHMDCBNM-UHFFFAOYSA-N
• XLogP: 20.27
• TPSA: 106.92 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1474.81
LogP ≤ 5	20.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(5-phenyl-8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-7H-pyrido[3,2-b]indol-7-ide)?

The IUPAC name of iridium(3+);tris(5-phenyl-8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-7H-pyrido[3,2-b]indol-7-ide) (CID 59348225) is iridium(3+);tris(5-phenyl-8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-7H-pyrido[3,2-b]indol-7-ide).

What is the SMILES notation for iridium(3+);tris(5-phenyl-8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-7H-pyrido[3,2-b]indol-7-ide)?

The canonical SMILES for iridium(3+);tris(5-phenyl-8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-7H-pyrido[3,2-b]indol-7-ide) is Cc1cc(C)c(-n2ccnc2-c2[c-]cc3c(c2)c2ncccc2n3-c2ccccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cc3c(c2)c2ncccc2n3-c2ccccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cc3c(c2)c2ncccc2n3-c2ccccc2)c(C)c1.[Ir+3].

What is the InChIKey of iridium(3+);tris(5-phenyl-8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-7H-pyrido[3,2-b]indol-7-ide)?

The InChIKey is UOZAYHAHMDCBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C29H23N4.Ir/c3*1-19-16-20(2)28(21(3)17-19)32-15-14-31-29(32)22-11-12-25-24(18-22)27-26(10-7-13-30-27)33(25)23-8-5-4-6-9-23;/h3*4-10,12-18H,1-3H3;/q3*-1;+3.

What are the key properties of iridium(3+);tris(5-phenyl-8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-7H-pyrido[3,2-b]indol-7-ide)?

iridium(3+);tris(5-phenyl-8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-7H-pyrido[3,2-b]indol-7-ide) has a molecular weight of 1474.81 g/mol, XLogP of 20.27, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);tris(5-phenyl-8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-7H-pyrido[3,2-b]indol-7-ide) is sourced from PubChem (CID 59348225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).