2-tert-butyl-4-[6-(9,9-dioctyl-3H-fluoren-3-id-2-yl)-3-pyridinyl]-6-naphthalen-1-yl-1,3,5-triazine;iridium

C51H59IrN4- — CID 166571149

About 2-tert-butyl-4-[6-(9,9-dioctyl-3H-fluoren-3-id-2-yl)-3-pyridinyl]-6-naphthalen-1-yl-1,3,5-triazine;iridium

2-tert-butyl-4-[6-(9,9-dioctyl-3H-fluoren-3-id-2-yl)-3-pyridinyl]-6-naphthalen-1-yl-1,3,5-triazine;iridium (PubChem CID 166571149) has the molecular formula C51H59IrN4- and a molecular weight of 920.28 g/mol. Its IUPAC name is 2-tert-butyl-4-[6-(9,9-dioctyl-3H-fluoren-3-id-2-yl)-3-pyridinyl]-6-naphthalen-1-yl-1,3,5-triazine;iridium.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[6-(9,9-dioctyl-3H-fluoren-3-id-2-yl)-3-pyridinyl]-6-naphthalen-1-yl-1,3,5-triazine;iridium
• PubChem CID: 166571149
• Molecular Formula: C51H59IrN4-
• Molecular Weight: 920.28 g/mol
• Exact Mass: 920.44
• IUPAC Name: 2-tert-butyl-4-[6-(9,9-dioctyl-3H-fluoren-3-id-2-yl)-3-pyridinyl]-6-naphthalen-1-yl-1,3,5-triazine;iridium
• SMILES: CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2c[c-]c(-c3ccc(-c4nc(-c5cccc6ccccc56)nc(C(C)(C)C)n4)cn3)cc21.[Ir]
• InChI: InChI=1S/C51H59N4.Ir/c1-6-8-10-12-14-20-33-51(34-21-15-13-11-9-7-2)44-28-19-18-26-41(44)42-31-29-38(35-45(42)51)46-32-30-39(36-52-46)47-53-48(55-49(54-47)50(3,4)5)43-27-22-24-37-23-16-17-25-40(37)43;/h16-19,22-28,30-32,35-36H,6-15,20-21,33-34H2,1-5H3;/q-1
• InChIKey: UVXFHEYSLZOTAZ-UHFFFAOYSA-N
• XLogP: 14.28
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.28
LogP ≤ 5	14.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[6-(9,9-dioctyl-3H-fluoren-3-id-2-yl)-3-pyridinyl]-6-naphthalen-1-yl-1,3,5-triazine;iridium?

The IUPAC name of 2-tert-butyl-4-[6-(9,9-dioctyl-3H-fluoren-3-id-2-yl)-3-pyridinyl]-6-naphthalen-1-yl-1,3,5-triazine;iridium (CID 166571149) is 2-tert-butyl-4-[6-(9,9-dioctyl-3H-fluoren-3-id-2-yl)-3-pyridinyl]-6-naphthalen-1-yl-1,3,5-triazine;iridium.

What is the SMILES notation for 2-tert-butyl-4-[6-(9,9-dioctyl-3H-fluoren-3-id-2-yl)-3-pyridinyl]-6-naphthalen-1-yl-1,3,5-triazine;iridium?

The canonical SMILES for 2-tert-butyl-4-[6-(9,9-dioctyl-3H-fluoren-3-id-2-yl)-3-pyridinyl]-6-naphthalen-1-yl-1,3,5-triazine;iridium is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2c[c-]c(-c3ccc(-c4nc(-c5cccc6ccccc56)nc(C(C)(C)C)n4)cn3)cc21.[Ir].

What is the InChIKey of 2-tert-butyl-4-[6-(9,9-dioctyl-3H-fluoren-3-id-2-yl)-3-pyridinyl]-6-naphthalen-1-yl-1,3,5-triazine;iridium?

The InChIKey is UVXFHEYSLZOTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H59N4.Ir/c1-6-8-10-12-14-20-33-51(34-21-15-13-11-9-7-2)44-28-19-18-26-41(44)42-31-29-38(35-45(42)51)46-32-30-39(36-52-46)47-53-48(55-49(54-47)50(3,4)5)43-27-22-24-37-23-16-17-25-40(37)43;/h16-19,22-28,30-32,35-36H,6-15,20-21,33-34H2,1-5H3;/q-1;.

What are the key properties of 2-tert-butyl-4-[6-(9,9-dioctyl-3H-fluoren-3-id-2-yl)-3-pyridinyl]-6-naphthalen-1-yl-1,3,5-triazine;iridium?

2-tert-butyl-4-[6-(9,9-dioctyl-3H-fluoren-3-id-2-yl)-3-pyridinyl]-6-naphthalen-1-yl-1,3,5-triazine;iridium has a molecular weight of 920.28 g/mol, XLogP of 14.28, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[6-(9,9-dioctyl-3H-fluoren-3-id-2-yl)-3-pyridinyl]-6-naphthalen-1-yl-1,3,5-triazine;iridium is sourced from PubChem (CID 166571149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).