9-[4-carbazol-9-yl-6-(3-isoquinolin-3-ylbenzene-4-id-1-yl)-1,3,5-triazin-2-yl]carbazole;2-[4-(1,3-dioxoisoindol-2-yl)-6-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-1,3,5-triazin-2-yl]isoindole-1,3-dione;iridium

C76H42IrN12O4-2 — CID 140786161

About 9-[4-carbazol-9-yl-6-(3-isoquinolin-3-ylbenzene-4-id-1-yl)-1,3,5-triazin-2-yl]carbazole;2-[4-(1,3-dioxoisoindol-2-yl)-6-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-1,3,5-triazin-2-yl]isoindole-1,3-dione;iridium

9-[4-carbazol-9-yl-6-(3-isoquinolin-3-ylbenzene-4-id-1-yl)-1,3,5-triazin-2-yl]carbazole;2-[4-(1,3-dioxoisoindol-2-yl)-6-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-1,3,5-triazin-2-yl]isoindole-1,3-dione;iridium (PubChem CID 140786161) has the molecular formula C76H42IrN12O4-2 and a molecular weight of 1379.47 g/mol. Its IUPAC name is 9-[4-carbazol-9-yl-6-(3-isoquinolin-3-ylbenzene-4-id-1-yl)-1,3,5-triazin-2-yl]carbazole;2-[4-(1,3-dioxoisoindol-2-yl)-6-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-1,3,5-triazin-2-yl]isoindole-1,3-dione;iridium.

Molecular Properties

• Compound Name: 9-[4-carbazol-9-yl-6-(3-isoquinolin-3-ylbenzene-4-id-1-yl)-1,3,5-triazin-2-yl]carbazole;2-[4-(1,3-dioxoisoindol-2-yl)-6-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-1,3,5-triazin-2-yl]isoindole-1,3-dione;iridium
• PubChem CID: 140786161
• Molecular Formula: C76H42IrN12O4-2
• Molecular Weight: 1379.47 g/mol
• Exact Mass: 1379.31
• IUPAC Name: 9-[4-carbazol-9-yl-6-(3-isoquinolin-3-ylbenzene-4-id-1-yl)-1,3,5-triazin-2-yl]carbazole;2-[4-(1,3-dioxoisoindol-2-yl)-6-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-1,3,5-triazin-2-yl]isoindole-1,3-dione;iridium
• SMILES: O=C1c2ccccc2C(=O)N1c1nc(-c2cc[c-]c(-c3nccc4ccccc34)c2)nc(N2C(=O)c3ccccc3C2=O)n1.[Ir].[c-]1ccc(-c2nc(-n3c4ccccc4c4ccccc43)nc(-n3c4ccccc4c4ccccc43)n2)cc1-c1cc2ccccc2cn1
• InChI: InChI=1S/C42H25N6.C34H17N6O4.Ir/c1-2-13-30-26-43-35(25-27(30)12-1)28-14-11-15-29(24-28)40-44-41(47-36-20-7-3-16-31(36)32-17-4-8-21-37(32)47)46-42(45-40)48-38-22-9-5-18-33(38)34-19-6-10-23-39(34)48;41-29-23-12-3-4-13-24(23)30(42)39(29)33-36-28(37-34(38-33)40-31(43)25-14-5-6-15-26(25)32(40)44)21-10-7-9-20(18-21)27-22-11-2-1-8-19(22)16-17-35-27;/h1-13,15-26H;1-8,10-18H;/q2*-1
• InChIKey: BWETUBVNXGJHOP-UHFFFAOYSA-N
• XLogP: 14.90
• TPSA: 187.74 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1379.47
LogP ≤ 5	14.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-carbazol-9-yl-6-(3-isoquinolin-3-ylbenzene-4-id-1-yl)-1,3,5-triazin-2-yl]carbazole;2-[4-(1,3-dioxoisoindol-2-yl)-6-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-1,3,5-triazin-2-yl]isoindole-1,3-dione;iridium?

The IUPAC name of 9-[4-carbazol-9-yl-6-(3-isoquinolin-3-ylbenzene-4-id-1-yl)-1,3,5-triazin-2-yl]carbazole;2-[4-(1,3-dioxoisoindol-2-yl)-6-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-1,3,5-triazin-2-yl]isoindole-1,3-dione;iridium (CID 140786161) is 9-[4-carbazol-9-yl-6-(3-isoquinolin-3-ylbenzene-4-id-1-yl)-1,3,5-triazin-2-yl]carbazole;2-[4-(1,3-dioxoisoindol-2-yl)-6-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-1,3,5-triazin-2-yl]isoindole-1,3-dione;iridium.

What is the SMILES notation for 9-[4-carbazol-9-yl-6-(3-isoquinolin-3-ylbenzene-4-id-1-yl)-1,3,5-triazin-2-yl]carbazole;2-[4-(1,3-dioxoisoindol-2-yl)-6-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-1,3,5-triazin-2-yl]isoindole-1,3-dione;iridium?

The canonical SMILES for 9-[4-carbazol-9-yl-6-(3-isoquinolin-3-ylbenzene-4-id-1-yl)-1,3,5-triazin-2-yl]carbazole;2-[4-(1,3-dioxoisoindol-2-yl)-6-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-1,3,5-triazin-2-yl]isoindole-1,3-dione;iridium is O=C1c2ccccc2C(=O)N1c1nc(-c2cc[c-]c(-c3nccc4ccccc34)c2)nc(N2C(=O)c3ccccc3C2=O)n1.[Ir].[c-]1ccc(-c2nc(-n3c4ccccc4c4ccccc43)nc(-n3c4ccccc4c4ccccc43)n2)cc1-c1cc2ccccc2cn1.

What is the InChIKey of 9-[4-carbazol-9-yl-6-(3-isoquinolin-3-ylbenzene-4-id-1-yl)-1,3,5-triazin-2-yl]carbazole;2-[4-(1,3-dioxoisoindol-2-yl)-6-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-1,3,5-triazin-2-yl]isoindole-1,3-dione;iridium?

The InChIKey is BWETUBVNXGJHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N6.C34H17N6O4.Ir/c1-2-13-30-26-43-35(25-27(30)12-1)28-14-11-15-29(24-28)40-44-41(47-36-20-7-3-16-31(36)32-17-4-8-21-37(32)47)46-42(45-40)48-38-22-9-5-18-33(38)34-19-6-10-23-39(34)48;41-29-23-12-3-4-13-24(23)30(42)39(29)33-36-28(37-34(38-33)40-31(43)25-14-5-6-15-26(25)32(40)44)21-10-7-9-20(18-21)27-22-11-2-1-8-19(22)16-17-35-27;/h1-13,15-26H;1-8,10-18H;/q2*-1;.

What are the key properties of 9-[4-carbazol-9-yl-6-(3-isoquinolin-3-ylbenzene-4-id-1-yl)-1,3,5-triazin-2-yl]carbazole;2-[4-(1,3-dioxoisoindol-2-yl)-6-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-1,3,5-triazin-2-yl]isoindole-1,3-dione;iridium?

9-[4-carbazol-9-yl-6-(3-isoquinolin-3-ylbenzene-4-id-1-yl)-1,3,5-triazin-2-yl]carbazole;2-[4-(1,3-dioxoisoindol-2-yl)-6-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-1,3,5-triazin-2-yl]isoindole-1,3-dione;iridium has a molecular weight of 1379.47 g/mol, XLogP of 14.90, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-carbazol-9-yl-6-(3-isoquinolin-3-ylbenzene-4-id-1-yl)-1,3,5-triazin-2-yl]carbazole;2-[4-(1,3-dioxoisoindol-2-yl)-6-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-1,3,5-triazin-2-yl]isoindole-1,3-dione;iridium is sourced from PubChem (CID 140786161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).