4-[3-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]benzene-4-id-1-yl]-N,N-bis(4-tert-butylphenyl)aniline;iridium

C59H61IrN6- — CID 155784368

About 4-[3-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]benzene-4-id-1-yl]-N,N-bis(4-tert-butylphenyl)aniline;iridium

4-[3-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]benzene-4-id-1-yl]-N,N-bis(4-tert-butylphenyl)aniline;iridium (PubChem CID 155784368) has the molecular formula C59H61IrN6- and a molecular weight of 1046.40 g/mol. Its IUPAC name is 4-[3-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]benzene-4-id-1-yl]-N,N-bis(4-tert-butylphenyl)aniline;iridium.

Molecular Properties

• Compound Name: 4-[3-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]benzene-4-id-1-yl]-N,N-bis(4-tert-butylphenyl)aniline;iridium
• PubChem CID: 155784368
• Molecular Formula: C59H61IrN6-
• Molecular Weight: 1046.40 g/mol
• Exact Mass: 1046.46
• IUPAC Name: 4-[3-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]benzene-4-id-1-yl]-N,N-bis(4-tert-butylphenyl)aniline;iridium
• SMILES: CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cnc(-c4[c-]ccc(-c5ccc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc5)c4)nc3)n2)cc1.[Ir]
• InChI: InChI=1S/C59H61N6.Ir/c1-56(2,3)45-22-16-40(17-23-45)53-62-54(41-18-24-46(25-19-41)57(4,5)6)64-55(63-53)44-37-60-52(61-38-44)43-15-13-14-42(36-43)39-20-30-49(31-21-39)65(50-32-26-47(27-33-50)58(7,8)9)51-34-28-48(29-35-51)59(10,11)12;/h13-14,16-38H,1-12H3;/q-1
• InChIKey: VLXLMTYAFVGDOJ-UHFFFAOYSA-N
• XLogP: 15.45
• TPSA: 67.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1046.40
LogP ≤ 5	15.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]benzene-4-id-1-yl]-N,N-bis(4-tert-butylphenyl)aniline;iridium?

The IUPAC name of 4-[3-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]benzene-4-id-1-yl]-N,N-bis(4-tert-butylphenyl)aniline;iridium (CID 155784368) is 4-[3-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]benzene-4-id-1-yl]-N,N-bis(4-tert-butylphenyl)aniline;iridium.

What is the SMILES notation for 4-[3-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]benzene-4-id-1-yl]-N,N-bis(4-tert-butylphenyl)aniline;iridium?

The canonical SMILES for 4-[3-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]benzene-4-id-1-yl]-N,N-bis(4-tert-butylphenyl)aniline;iridium is CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cnc(-c4[c-]ccc(-c5ccc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc5)c4)nc3)n2)cc1.[Ir].

What is the InChIKey of 4-[3-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]benzene-4-id-1-yl]-N,N-bis(4-tert-butylphenyl)aniline;iridium?

The InChIKey is VLXLMTYAFVGDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H61N6.Ir/c1-56(2,3)45-22-16-40(17-23-45)53-62-54(41-18-24-46(25-19-41)57(4,5)6)64-55(63-53)44-37-60-52(61-38-44)43-15-13-14-42(36-43)39-20-30-49(31-21-39)65(50-32-26-47(27-33-50)58(7,8)9)51-34-28-48(29-35-51)59(10,11)12;/h13-14,16-38H,1-12H3;/q-1;.

What are the key properties of 4-[3-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]benzene-4-id-1-yl]-N,N-bis(4-tert-butylphenyl)aniline;iridium?

4-[3-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]benzene-4-id-1-yl]-N,N-bis(4-tert-butylphenyl)aniline;iridium has a molecular weight of 1046.40 g/mol, XLogP of 15.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]benzene-4-id-1-yl]-N,N-bis(4-tert-butylphenyl)aniline;iridium is sourced from PubChem (CID 155784368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).