1-[4-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]benzene-5-id-1-yl]ethanone;iridium(3+);bis(2-phenylpyridine)

C58H51IrN6O — CID 59156291

About 1-[4-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]benzene-5-id-1-yl]ethanone;iridium(3+);bis(2-phenylpyridine)

1-[4-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]benzene-5-id-1-yl]ethanone;iridium(3+);bis(2-phenylpyridine) (PubChem CID 59156291) has the molecular formula C58H51IrN6O and a molecular weight of 1040.30 g/mol. Its IUPAC name is 1-[4-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]benzene-5-id-1-yl]ethanone;iridium(3+);bis(2-phenylpyridine).

Molecular Properties

• Compound Name: 1-[4-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]benzene-5-id-1-yl]ethanone;iridium(3+);bis(2-phenylpyridine)
• PubChem CID: 59156291
• Molecular Formula: C58H51IrN6O
• Molecular Weight: 1040.30 g/mol
• Exact Mass: 1040.38
• IUPAC Name: 1-[4-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]benzene-5-id-1-yl]ethanone;iridium(3+);bis(2-phenylpyridine)
• SMILES: CC(=O)c1c[c-]c(-c2ccc(-c3nc(-c4ccc(C(C)(C)C)cc4)nc(-c4ccc(C(C)(C)C)cc4)n3)cn2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C36H35N4O.2C11H8N.Ir/c1-23(41)24-8-10-25(11-9-24)31-21-16-28(22-37-31)34-39-32(26-12-17-29(18-13-26)35(2,3)4)38-33(40-34)27-14-19-30(20-15-27)36(5,6)7;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h8-10,12-22H,1-7H3;2*1-6,8-9H;/q3*-1;+3
• InChIKey: GVTSIRUMLPELPQ-UHFFFAOYSA-N
• XLogP: 13.63
• TPSA: 94.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1040.30
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]benzene-5-id-1-yl]ethanone;iridium(3+);bis(2-phenylpyridine) (CID 59156291) is 1-[4-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]benzene-5-id-1-yl]ethanone;iridium(3+);bis(2-phenylpyridine).

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

The canonical SMILES for 1-[4-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]benzene-5-id-1-yl]ethanone;iridium(3+);bis(2-phenylpyridine) is CC(=O)c1c[c-]c(-c2ccc(-c3nc(-c4ccc(C(C)(C)C)cc4)nc(-c4ccc(C(C)(C)C)cc4)n3)cn2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 1-[4-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]benzene-5-id-1-yl]ethanone;iridium(3+);bis(2-phenylpyridine)?

The InChIKey is GVTSIRUMLPELPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N4O.2C11H8N.Ir/c1-23(41)24-8-10-25(11-9-24)31-21-16-28(22-37-31)34-39-32(26-12-17-29(18-13-26)35(2,3)4)38-33(40-34)27-14-19-30(20-15-27)36(5,6)7;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h8-10,12-22H,1-7H3;2*1-6,8-9H;/q3*-1;+3.

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

1-[4-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]benzene-5-id-1-yl]ethanone;iridium(3+);bis(2-phenylpyridine) has a molecular weight of 1040.30 g/mol, XLogP of 13.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]benzene-5-id-1-yl]ethanone;iridium(3+);bis(2-phenylpyridine) is sourced from PubChem (CID 59156291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).