2,4-bis[2,6-bis(4-tert-butylphenyl)-4-pyridinyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(2,6-dimethyl-4-pyridinyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium)

C92H86Ir2N12-2 — CID 157255417

IUPAC2,4-bis[2,6-bis(4-tert-butylphenyl)-4-pyridinyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(2,6-dimethyl-4-pyridinyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium)
SMILESCC(C)(C)c1ccc(-c2cc(-c3nc(-c4ccc(-c5[c-]cccc5)nc4)nc(-c4cc(-c5ccc(C(C)(C)C)cc5)nc(-c5ccc(C(C)(C)C)cc5)c4)n3)cc(-c3ccc(C(C)(C)C)cc3)n2)cc1.Cc1cc(-c2nc(-c3ccc(-c4[c-]cccc4)nc3)nc(-c3cc(C)nc(C)c3)n2)cc(C)n1.[Ir].[Ir]
InChIInChI=1S/C64H63N6.C28H23N6.2Ir/c1-61(2,3)49-27-18-42(19-28-49)54-36-47(37-55(66-54)43-20-29-50(30-21-43)62(4,5)6)59-68-58(46-26-35-53(65-40-46)41-16-14-13-15-17-41)69-60(70-59)48-38-56(44-22-31-51(32-23-44)63(7,8)9)67-57(39-48)45-24-33-52(34-25-45)64(10,11)12;1-17-12-23(13-18(2)30-17)27-32-26(33-28(34-27)24-14-19(3)31-20(4)15-24)22-10-11-25(29-16-22)21-8-6-5-7-9-21;;/h13-16,18-40H,1-12H3;5-8,10-16H,1-4H3;;/q2*-1;;
InChIKeyZYPHYSLKBHBIJF-UHFFFAOYSA-N
MW1744.22 g/mol
LogP22.14
Rot. Bonds12

About 2,4-bis[2,6-bis(4-tert-butylphenyl)-4-pyridinyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(2,6-dimethyl-4-pyridinyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium)

2,4-bis[2,6-bis(4-tert-butylphenyl)-4-pyridinyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(2,6-dimethyl-4-pyridinyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium) (PubChem CID 157255417) has the molecular formula C92H86Ir2N12-2 and a molecular weight of 1744.22 g/mol. Its IUPAC name is 2,4-bis[2,6-bis(4-tert-butylphenyl)-4-pyridinyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(2,6-dimethyl-4-pyridinyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium).

Molecular Properties

Compound Name2,4-bis[2,6-bis(4-tert-butylphenyl)-4-pyridinyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(2,6-dimethyl-4-pyridinyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium)
PubChem CID157255417
Molecular FormulaC92H86Ir2N12-2
Molecular Weight1744.22 g/mol
Exact Mass1744.64
IUPAC Name2,4-bis[2,6-bis(4-tert-butylphenyl)-4-pyridinyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(2,6-dimethyl-4-pyridinyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium)
SMILESCC(C)(C)c1ccc(-c2cc(-c3nc(-c4ccc(-c5[c-]cccc5)nc4)nc(-c4cc(-c5ccc(C(C)(C)C)cc5)nc(-c5ccc(C(C)(C)C)cc5)c4)n3)cc(-c3ccc(C(C)(C)C)cc3)n2)cc1.Cc1cc(-c2nc(-c3ccc(-c4[c-]cccc4)nc3)nc(-c3cc(C)nc(C)c3)n2)cc(C)n1.[Ir].[Ir]
InChIInChI=1S/C64H63N6.C28H23N6.2Ir/c1-61(2,3)49-27-18-42(19-28-49)54-36-47(37-55(66-54)43-20-29-50(30-21-43)62(4,5)6)59-68-58(46-26-35-53(65-40-46)41-16-14-13-15-17-41)69-60(70-59)48-38-56(44-22-31-51(32-23-44)63(7,8)9)67-57(39-48)45-24-33-52(34-25-45)64(10,11)12;1-17-12-23(13-18(2)30-17)27-32-26(33-28(34-27)24-14-19(3)31-20(4)15-24)22-10-11-25(29-16-22)21-8-6-5-7-9-21;;/h13-16,18-40H,1-12H3;5-8,10-16H,1-4H3;;/q2*-1;;
InChIKeyZYPHYSLKBHBIJF-UHFFFAOYSA-N
XLogP22.14
TPSA154.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001744.22
LogP ≤ 522.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2,4-bis[2,6-bis(4-tert-butylphenyl)-4-pyridinyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(2,6-dimethyl-4-pyridinyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[2,6-bis(4-tert-butylphenyl)-4-pyridinyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(2,6-dimethyl-4-pyridinyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium)?
The IUPAC name of 2,4-bis[2,6-bis(4-tert-butylphenyl)-4-pyridinyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(2,6-dimethyl-4-pyridinyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium) (CID 157255417) is 2,4-bis[2,6-bis(4-tert-butylphenyl)-4-pyridinyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(2,6-dimethyl-4-pyridinyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium).
What is the SMILES notation for 2,4-bis[2,6-bis(4-tert-butylphenyl)-4-pyridinyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(2,6-dimethyl-4-pyridinyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium)?
The canonical SMILES for 2,4-bis[2,6-bis(4-tert-butylphenyl)-4-pyridinyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(2,6-dimethyl-4-pyridinyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium) is CC(C)(C)c1ccc(-c2cc(-c3nc(-c4ccc(-c5[c-]cccc5)nc4)nc(-c4cc(-c5ccc(C(C)(C)C)cc5)nc(-c5ccc(C(C)(C)C)cc5)c4)n3)cc(-c3ccc(C(C)(C)C)cc3)n2)cc1.Cc1cc(-c2nc(-c3ccc(-c4[c-]cccc4)nc3)nc(-c3cc(C)nc(C)c3)n2)cc(C)n1.[Ir].[Ir].
What is the InChIKey of 2,4-bis[2,6-bis(4-tert-butylphenyl)-4-pyridinyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(2,6-dimethyl-4-pyridinyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium)?
The InChIKey is ZYPHYSLKBHBIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H63N6.C28H23N6.2Ir/c1-61(2,3)49-27-18-42(19-28-49)54-36-47(37-55(66-54)43-20-29-50(30-21-43)62(4,5)6)59-68-58(46-26-35-53(65-40-46)41-16-14-13-15-17-41)69-60(70-59)48-38-56(44-22-31-51(32-23-44)63(7,8)9)67-57(39-48)45-24-33-52(34-25-45)64(10,11)12;1-17-12-23(13-18(2)30-17)27-32-26(33-28(34-27)24-14-19(3)31-20(4)15-24)22-10-11-25(29-16-22)21-8-6-5-7-9-21;;/h13-16,18-40H,1-12H3;5-8,10-16H,1-4H3;;/q2*-1;;.
What are the key properties of 2,4-bis[2,6-bis(4-tert-butylphenyl)-4-pyridinyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(2,6-dimethyl-4-pyridinyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium)?
2,4-bis[2,6-bis(4-tert-butylphenyl)-4-pyridinyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(2,6-dimethyl-4-pyridinyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium) has a molecular weight of 1744.22 g/mol, XLogP of 22.14, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[2,6-bis(4-tert-butylphenyl)-4-pyridinyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(2,6-dimethyl-4-pyridinyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium) is sourced from PubChem (CID 157255417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).