2,4-ditert-butyl-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-ditert-butyl-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid

C71H80F3Ir2N10O5S-3 — CID 158807344

About 2,4-ditert-butyl-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-ditert-butyl-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid

2,4-ditert-butyl-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-ditert-butyl-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid (PubChem CID 158807344) has the molecular formula C71H80F3Ir2N10O5S-3 and a molecular weight of 1626.98 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-ditert-butyl-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-ditert-butyl-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid
• PubChem CID: 158807344
• Molecular Formula: C71H80F3Ir2N10O5S-3
• Molecular Weight: 1626.98 g/mol
• Exact Mass: 1627.53
• IUPAC Name: 2,4-ditert-butyl-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-ditert-butyl-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid
• SMILES: CC(C)(C)c1nc(-c2ccc(-c3[c-]cccc3)nc2)nc(C(C)(C)C)n1.CC(C)(C)c1nc(-c2ccc(-c3ccccc3)nc2)nc(C(C)(C)C)n1.CO.CO.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.O=S(=O)(O)C(F)(F)F.[Ir].[Ir]
• InChI: InChI=1S/C22H26N4.C22H25N4.2C12H10N.CHF3O3S.2CH4O.2Ir/c2*1-21(2,3)19-24-18(25-20(26-19)22(4,5)6)16-12-13-17(23-14-16)15-10-8-7-9-11-15;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;2-1(3,4)8(5,6)7;2*1-2;;/h7-14H,1-6H3;7-10,12-14H,1-6H3;2*2-7,9H,1H3;(H,5,6,7);2*2H,1H3;;/q;3*-1
• InChIKey: YXYWNZVTRIBRTP-UHFFFAOYSA-N
• XLogP: 15.51
• TPSA: 223.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1626.98
LogP ≤ 5	15.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-ditert-butyl-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid?

The IUPAC name of 2,4-ditert-butyl-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-ditert-butyl-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid (CID 158807344) is 2,4-ditert-butyl-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-ditert-butyl-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid.

What is the SMILES notation for 2,4-ditert-butyl-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-ditert-butyl-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid?

The canonical SMILES for 2,4-ditert-butyl-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-ditert-butyl-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid is CC(C)(C)c1nc(-c2ccc(-c3[c-]cccc3)nc2)nc(C(C)(C)C)n1.CC(C)(C)c1nc(-c2ccc(-c3ccccc3)nc2)nc(C(C)(C)C)n1.CO.CO.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].

What is the InChIKey of 2,4-ditert-butyl-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-ditert-butyl-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid?

The InChIKey is YXYWNZVTRIBRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4.C22H25N4.2C12H10N.CHF3O3S.2CH4O.2Ir/c2*1-21(2,3)19-24-18(25-20(26-19)22(4,5)6)16-12-13-17(23-14-16)15-10-8-7-9-11-15;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;2-1(3,4)8(5,6)7;2*1-2;;/h7-14H,1-6H3;7-10,12-14H,1-6H3;2*2-7,9H,1H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;.

What are the key properties of 2,4-ditert-butyl-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-ditert-butyl-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid?

2,4-ditert-butyl-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-ditert-butyl-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid has a molecular weight of 1626.98 g/mol, XLogP of 15.51, 6 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-ditert-butyl-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid is sourced from PubChem (CID 158807344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).