tris(iridium);9-[4-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole;9-[4-(4-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole;9-[4-(4-phenyl-5-propyl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole

C85H65Ir3N12-3 — CID 157229997

About tris(iridium);9-[4-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole;9-[4-(4-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole;9-[4-(4-phenyl-5-propyl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole

tris(iridium);9-[4-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole;9-[4-(4-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole;9-[4-(4-phenyl-5-propyl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole (PubChem CID 157229997) has the molecular formula C85H65Ir3N12-3 and a molecular weight of 1831.19 g/mol. Its IUPAC name is tris(iridium);9-[4-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole;9-[4-(4-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole;9-[4-(4-phenyl-5-propyl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole.

Molecular Properties

• Compound Name: tris(iridium);9-[4-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole;9-[4-(4-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole;9-[4-(4-phenyl-5-propyl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole
• PubChem CID: 157229997
• Molecular Formula: C85H65Ir3N12-3
• Molecular Weight: 1831.19 g/mol
• Exact Mass: 1832.44
• IUPAC Name: tris(iridium);9-[4-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole;9-[4-(4-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole;9-[4-(4-phenyl-5-propyl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole
• SMILES: CC(C)c1nnc(-c2[c-]cc(-n3c4ccccc4c4ccccc43)cc2)n1-c1ccccc1.CCCc1nnc(-c2[c-]cc(-n3c4ccccc4c4ccccc43)cc2)n1-c1ccccc1.Cc1nnc(-c2[c-]cc(-n3c4ccccc4c4ccccc43)cc2)n1-c1ccccc1.[Ir].[Ir].[Ir]
• InChI: InChI=1S/2C29H23N4.C27H19N4.3Ir/c1-20(2)28-30-31-29(33(28)22-10-4-3-5-11-22)21-16-18-23(19-17-21)32-26-14-8-6-12-24(26)25-13-7-9-15-27(25)32;1-2-10-28-30-31-29(33(28)22-11-4-3-5-12-22)21-17-19-23(20-18-21)32-26-15-8-6-13-24(26)25-14-7-9-16-27(25)32;1-19-28-29-27(30(19)21-9-3-2-4-10-21)20-15-17-22(18-16-20)31-25-13-7-5-11-23(25)24-12-6-8-14-26(24)31;;;/h3-16,18-20H,1-2H3;3-9,11-17,19-20H,2,10H2,1H3;2-15,17-18H,1H3;;;/q3*-1
• InChIKey: SFFPCFLJIZUFGP-UHFFFAOYSA-N
• XLogP: 19.87
• TPSA: 106.92 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1831.19
LogP ≤ 5	19.87
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 tris(iridium);9-[4-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole;9-[4-(4-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole;9-[4-(4-phenyl-5-propyl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole?

The IUPAC name of tris(iridium);9-[4-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole;9-[4-(4-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole;9-[4-(4-phenyl-5-propyl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole (CID 157229997) is tris(iridium);9-[4-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole;9-[4-(4-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole;9-[4-(4-phenyl-5-propyl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole.

What is the SMILES notation for tris(iridium);9-[4-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole;9-[4-(4-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole;9-[4-(4-phenyl-5-propyl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole?

The canonical SMILES for tris(iridium);9-[4-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole;9-[4-(4-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole;9-[4-(4-phenyl-5-propyl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole is CC(C)c1nnc(-c2[c-]cc(-n3c4ccccc4c4ccccc43)cc2)n1-c1ccccc1.CCCc1nnc(-c2[c-]cc(-n3c4ccccc4c4ccccc43)cc2)n1-c1ccccc1.Cc1nnc(-c2[c-]cc(-n3c4ccccc4c4ccccc43)cc2)n1-c1ccccc1.[Ir].[Ir].[Ir].

What is the InChIKey of tris(iridium);9-[4-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole;9-[4-(4-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole;9-[4-(4-phenyl-5-propyl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole?

The InChIKey is SFFPCFLJIZUFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H23N4.C27H19N4.3Ir/c1-20(2)28-30-31-29(33(28)22-10-4-3-5-11-22)21-16-18-23(19-17-21)32-26-14-8-6-12-24(26)25-13-7-9-15-27(25)32;1-2-10-28-30-31-29(33(28)22-11-4-3-5-12-22)21-17-19-23(20-18-21)32-26-15-8-6-13-24(26)25-14-7-9-16-27(25)32;1-19-28-29-27(30(19)21-9-3-2-4-10-21)20-15-17-22(18-16-20)31-25-13-7-5-11-23(25)24-12-6-8-14-26(24)31;;;/h3-16,18-20H,1-2H3;3-9,11-17,19-20H,2,10H2,1H3;2-15,17-18H,1H3;;;/q3*-1;;;.

What are the key properties of tris(iridium);9-[4-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole;9-[4-(4-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole;9-[4-(4-phenyl-5-propyl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole?

tris(iridium);9-[4-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole;9-[4-(4-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole;9-[4-(4-phenyl-5-propyl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole has a molecular weight of 1831.19 g/mol, XLogP of 19.87, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tris(iridium);9-[4-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole;9-[4-(4-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole;9-[4-(4-phenyl-5-propyl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole is sourced from PubChem (CID 157229997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).