9-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]carbazole;iridium

C41H36IrN5- — CID 140826632

About 9-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]carbazole;iridium

9-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]carbazole;iridium (PubChem CID 140826632) has the molecular formula C41H36IrN5- and a molecular weight of 796.02 g/mol. Its IUPAC name is 9-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]carbazole;iridium.

Molecular Properties

• Compound Name: 9-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]carbazole;iridium
• PubChem CID: 140826632
• Molecular Formula: C41H36IrN5-
• Molecular Weight: 796.02 g/mol
• Exact Mass: 796.29
• IUPAC Name: 9-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]carbazole;iridium
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-c4[c-]cc5c(c4)C(C)(C)C(C)(C)C5(C)C)nc3)nc(-n3c4ccccc4c4ccccc43)n2)c([2H])c1[2H].[Ir]
• InChI: InChI=1S/C41H36N5.Ir/c1-39(2)31-22-20-27(24-32(31)40(3,4)41(39,5)6)33-23-21-28(25-42-33)37-43-36(26-14-8-7-9-15-26)44-38(45-37)46-34-18-12-10-16-29(34)30-17-11-13-19-35(30)46;/h7-19,21-25H,1-6H3;/q-1;/i7D,8D,9D,14D,15D
• InChIKey: JATGAIUASGRFKB-NNBPSMFOSA-N
• XLogP: 9.76
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.02
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]carbazole;iridium?

The IUPAC name of 9-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]carbazole;iridium (CID 140826632) is 9-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]carbazole;iridium.

What is the SMILES notation for 9-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]carbazole;iridium?

The canonical SMILES for 9-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]carbazole;iridium is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-c4[c-]cc5c(c4)C(C)(C)C(C)(C)C5(C)C)nc3)nc(-n3c4ccccc4c4ccccc43)n2)c([2H])c1[2H].[Ir].

What is the InChIKey of 9-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]carbazole;iridium?

The InChIKey is JATGAIUASGRFKB-NNBPSMFOSA-N. The full InChI is InChI=1S/C41H36N5.Ir/c1-39(2)31-22-20-27(24-32(31)40(3,4)41(39,5)6)33-23-21-28(25-42-33)37-43-36(26-14-8-7-9-15-26)44-38(45-37)46-34-18-12-10-16-29(34)30-17-11-13-19-35(30)46;/h7-19,21-25H,1-6H3;/q-1;/i7D,8D,9D,14D,15D;.

What are the key properties of 9-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]carbazole;iridium?

9-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]carbazole;iridium has a molecular weight of 796.02 g/mol, XLogP of 9.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]carbazole;iridium is sourced from PubChem (CID 140826632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).