2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium

C74H77BIrN8O2-2 — CID 58280814

About 2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium

2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium (PubChem CID 58280814) has the molecular formula C74H77BIrN8O2-2 and a molecular weight of 1313.51 g/mol. Its IUPAC name is 2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium.

Molecular Properties

• Compound Name: 2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium
• PubChem CID: 58280814
• Molecular Formula: C74H77BIrN8O2-2
• Molecular Weight: 1313.51 g/mol
• Exact Mass: 1313.59
• IUPAC Name: 2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium
• SMILES: CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]ccc(B5OC(C)(C)C(C)(C)O5)c4)nc3)n2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.[Ir]
• InChI: InChI=1S/C40H44BN4O2.C34H33N4.Ir/c1-37(2,3)30-19-14-26(15-20-30)34-43-35(27-16-21-31(22-17-27)38(4,5)6)45-36(44-34)29-18-23-33(42-25-29)28-12-11-13-32(24-28)41-46-39(7,8)40(9,10)47-41;1-33(2,3)27-17-12-24(13-18-27)30-36-31(25-14-19-28(20-15-25)34(4,5)6)38-32(37-30)26-16-21-29(35-22-26)23-10-8-7-9-11-23;/h11,13-25H,1-10H3;7-10,12-22H,1-6H3;/q2*-1
• InChIKey: HLIGBPFOHWSXTG-UHFFFAOYSA-N
• XLogP: 16.96
• TPSA: 121.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1313.51
LogP ≤ 5	16.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium?

The IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium (CID 58280814) is 2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium.

What is the SMILES notation for 2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium?

The canonical SMILES for 2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium is CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]ccc(B5OC(C)(C)C(C)(C)O5)c4)nc3)n2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.[Ir].

What is the InChIKey of 2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium?

The InChIKey is HLIGBPFOHWSXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44BN4O2.C34H33N4.Ir/c1-37(2,3)30-19-14-26(15-20-30)34-43-35(27-16-21-31(22-17-27)38(4,5)6)45-36(44-34)29-18-23-33(42-25-29)28-12-11-13-32(24-28)41-46-39(7,8)40(9,10)47-41;1-33(2,3)27-17-12-24(13-18-27)30-36-31(25-14-19-28(20-15-25)34(4,5)6)38-32(37-30)26-16-21-29(35-22-26)23-10-8-7-9-11-23;/h11,13-25H,1-10H3;7-10,12-22H,1-6H3;/q2*-1;.

What are the key properties of 2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium?

2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium has a molecular weight of 1313.51 g/mol, XLogP of 16.96, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium is sourced from PubChem (CID 58280814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).