bis(N,N-bis(4-tert-butylphenyl)-4-(3-pyridin-2-ylbenzene-4-id-1-yl)aniline);2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium(3+)

C91H84Br2IrN5 — CID 153426914

About bis(N,N-bis(4-tert-butylphenyl)-4-(3-pyridin-2-ylbenzene-4-id-1-yl)aniline);2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium(3+)

bis(N,N-bis(4-tert-butylphenyl)-4-(3-pyridin-2-ylbenzene-4-id-1-yl)aniline);2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium(3+) (PubChem CID 153426914) has the molecular formula C91H84Br2IrN5 and a molecular weight of 1599.73 g/mol. Its IUPAC name is bis(N,N-bis(4-tert-butylphenyl)-4-(3-pyridin-2-ylbenzene-4-id-1-yl)aniline);2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium(3+).

Molecular Properties

• Compound Name: bis(N,N-bis(4-tert-butylphenyl)-4-(3-pyridin-2-ylbenzene-4-id-1-yl)aniline);2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium(3+)
• PubChem CID: 153426914
• Molecular Formula: C91H84Br2IrN5
• Molecular Weight: 1599.73 g/mol
• Exact Mass: 1597.47
• IUPAC Name: bis(N,N-bis(4-tert-butylphenyl)-4-(3-pyridin-2-ylbenzene-4-id-1-yl)aniline);2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium(3+)
• SMILES: Brc1cc(Br)cc(-c2cc[c-]c(-c3ccccn3)c2)c1.CC(C)(C)c1ccc(N(c2ccc(-c3cc[c-]c(-c4ccccn4)c3)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc(N(c2ccc(-c3cc[c-]c(-c4ccccn4)c3)cc2)c2ccc(C(C)(C)C)cc2)cc1.[Ir+3]
• InChI: InChI=1S/2C37H37N2.C17H10Br2N.Ir/c2*1-36(2,3)30-15-21-33(22-16-30)39(34-23-17-31(18-24-34)37(4,5)6)32-19-13-27(14-20-32)28-10-9-11-29(26-28)35-12-7-8-25-38-35;18-15-9-14(10-16(19)11-15)12-4-3-5-13(8-12)17-6-1-2-7-20-17;/h2*7-10,12-26H,1-6H3;1-4,6-11H;/q3*-1;+3
• InChIKey: MRZYVIJLFMJJOR-UHFFFAOYSA-N
• XLogP: 26.30
• TPSA: 45.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1599.73
LogP ≤ 5	26.30
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 bis(N,N-bis(4-tert-butylphenyl)-4-(3-pyridin-2-ylbenzene-4-id-1-yl)aniline);2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium(3+)?

The IUPAC name of bis(N,N-bis(4-tert-butylphenyl)-4-(3-pyridin-2-ylbenzene-4-id-1-yl)aniline);2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium(3+) (CID 153426914) is bis(N,N-bis(4-tert-butylphenyl)-4-(3-pyridin-2-ylbenzene-4-id-1-yl)aniline);2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium(3+).

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

The canonical SMILES for bis(N,N-bis(4-tert-butylphenyl)-4-(3-pyridin-2-ylbenzene-4-id-1-yl)aniline);2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium(3+) is Brc1cc(Br)cc(-c2cc[c-]c(-c3ccccn3)c2)c1.CC(C)(C)c1ccc(N(c2ccc(-c3cc[c-]c(-c4ccccn4)c3)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc(N(c2ccc(-c3cc[c-]c(-c4ccccn4)c3)cc2)c2ccc(C(C)(C)C)cc2)cc1.[Ir+3].

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

The InChIKey is MRZYVIJLFMJJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C37H37N2.C17H10Br2N.Ir/c2*1-36(2,3)30-15-21-33(22-16-30)39(34-23-17-31(18-24-34)37(4,5)6)32-19-13-27(14-20-32)28-10-9-11-29(26-28)35-12-7-8-25-38-35;18-15-9-14(10-16(19)11-15)12-4-3-5-13(8-12)17-6-1-2-7-20-17;/h2*7-10,12-26H,1-6H3;1-4,6-11H;/q3*-1;+3.

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

bis(N,N-bis(4-tert-butylphenyl)-4-(3-pyridin-2-ylbenzene-4-id-1-yl)aniline);2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium(3+) has a molecular weight of 1599.73 g/mol, XLogP of 26.30, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N,N-bis(4-tert-butylphenyl)-4-(3-pyridin-2-ylbenzene-4-id-1-yl)aniline);2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium(3+) is sourced from PubChem (CID 153426914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).