2-tert-butyl-4-phenyl-1,3,5-triazine;tetrakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-4-methyl-1,3,5-triazine;2-methyl-6-phenyl-4-phenyl-1,3,5-triazine;2-methyl-4-phenyl-1,3,5-triazine;tetrakis(pentane-2,4-diol)

C70H92Ir4N12O9-4 — CID 159886001

About 2-tert-butyl-4-phenyl-1,3,5-triazine;tetrakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-4-methyl-1,3,5-triazine;2-methyl-6-phenyl-4-phenyl-1,3,5-triazine;2-methyl-4-phenyl-1,3,5-triazine;tetrakis(pentane-2,4-diol)

2-tert-butyl-4-phenyl-1,3,5-triazine;tetrakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-4-methyl-1,3,5-triazine;2-methyl-6-phenyl-4-phenyl-1,3,5-triazine;2-methyl-4-phenyl-1,3,5-triazine;tetrakis(pentane-2,4-diol) (PubChem CID 159886001) has the molecular formula C70H92Ir4N12O9-4 and a molecular weight of 2014.45 g/mol. Its IUPAC name is 2-tert-butyl-4-phenyl-1,3,5-triazine;tetrakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-4-methyl-1,3,5-triazine;2-methyl-6-phenyl-4-phenyl-1,3,5-triazine;2-methyl-4-phenyl-1,3,5-triazine;tetrakis(pentane-2,4-diol).

Molecular Properties

• Compound Name: 2-tert-butyl-4-phenyl-1,3,5-triazine;tetrakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-4-methyl-1,3,5-triazine;2-methyl-6-phenyl-4-phenyl-1,3,5-triazine;2-methyl-4-phenyl-1,3,5-triazine;tetrakis(pentane-2,4-diol)
• PubChem CID: 159886001
• Molecular Formula: C70H92Ir4N12O9-4
• Molecular Weight: 2014.45 g/mol
• Exact Mass: 2016.56
• IUPAC Name: 2-tert-butyl-4-phenyl-1,3,5-triazine;tetrakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-4-methyl-1,3,5-triazine;2-methyl-6-phenyl-4-phenyl-1,3,5-triazine;2-methyl-4-phenyl-1,3,5-triazine;tetrakis(pentane-2,4-diol)
• SMILES: CC(C)(C)c1ncnc(-c2[c-]cccc2)n1.CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.COc1c[c-]c(-c2ncnc(C)n2)cc1.Cc1nc(-c2[c-]cccc2)nc(-c2ccccc2)n1.Cc1ncnc(-c2[c-]cccc2)n1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C16H12N3.C13H14N3.C11H10N3O.C10H8N3.4C5H12O2.4Ir/c1-12-17-15(13-8-4-2-5-9-13)19-16(18-12)14-10-6-3-7-11-14;1-13(2,3)12-15-9-14-11(16-12)10-7-5-4-6-8-10;1-8-12-7-13-11(14-8)9-3-5-10(15-2)6-4-9;1-8-11-7-12-10(13-8)9-5-3-2-4-6-9;4*1-4(6)3-5(2)7;;;;/h2-10H,1H3;4-7,9H,1-3H3;3,5-7H,1-2H3;2-5,7H,1H3;4*4-7H,3H2,1-2H3;;;;/q4*-1
• InChIKey: KORRUCFOLYZLSH-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 325.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2014.45
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-phenyl-1,3,5-triazine;tetrakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-4-methyl-1,3,5-triazine;2-methyl-6-phenyl-4-phenyl-1,3,5-triazine;2-methyl-4-phenyl-1,3,5-triazine;tetrakis(pentane-2,4-diol)?

The IUPAC name of 2-tert-butyl-4-phenyl-1,3,5-triazine;tetrakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-4-methyl-1,3,5-triazine;2-methyl-6-phenyl-4-phenyl-1,3,5-triazine;2-methyl-4-phenyl-1,3,5-triazine;tetrakis(pentane-2,4-diol) (CID 159886001) is 2-tert-butyl-4-phenyl-1,3,5-triazine;tetrakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-4-methyl-1,3,5-triazine;2-methyl-6-phenyl-4-phenyl-1,3,5-triazine;2-methyl-4-phenyl-1,3,5-triazine;tetrakis(pentane-2,4-diol).

What is the SMILES notation for 2-tert-butyl-4-phenyl-1,3,5-triazine;tetrakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-4-methyl-1,3,5-triazine;2-methyl-6-phenyl-4-phenyl-1,3,5-triazine;2-methyl-4-phenyl-1,3,5-triazine;tetrakis(pentane-2,4-diol)?

The canonical SMILES for 2-tert-butyl-4-phenyl-1,3,5-triazine;tetrakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-4-methyl-1,3,5-triazine;2-methyl-6-phenyl-4-phenyl-1,3,5-triazine;2-methyl-4-phenyl-1,3,5-triazine;tetrakis(pentane-2,4-diol) is CC(C)(C)c1ncnc(-c2[c-]cccc2)n1.CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.COc1c[c-]c(-c2ncnc(C)n2)cc1.Cc1nc(-c2[c-]cccc2)nc(-c2ccccc2)n1.Cc1ncnc(-c2[c-]cccc2)n1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 2-tert-butyl-4-phenyl-1,3,5-triazine;tetrakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-4-methyl-1,3,5-triazine;2-methyl-6-phenyl-4-phenyl-1,3,5-triazine;2-methyl-4-phenyl-1,3,5-triazine;tetrakis(pentane-2,4-diol)?

The InChIKey is KORRUCFOLYZLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N3.C13H14N3.C11H10N3O.C10H8N3.4C5H12O2.4Ir/c1-12-17-15(13-8-4-2-5-9-13)19-16(18-12)14-10-6-3-7-11-14;1-13(2,3)12-15-9-14-11(16-12)10-7-5-4-6-8-10;1-8-12-7-13-11(14-8)9-3-5-10(15-2)6-4-9;1-8-11-7-12-10(13-8)9-5-3-2-4-6-9;4*1-4(6)3-5(2)7;;;;/h2-10H,1H3;4-7,9H,1-3H3;3,5-7H,1-2H3;2-5,7H,1H3;4*4-7H,3H2,1-2H3;;;;/q4*-1;;;;;;;;.

What are the key properties of 2-tert-butyl-4-phenyl-1,3,5-triazine;tetrakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-4-methyl-1,3,5-triazine;2-methyl-6-phenyl-4-phenyl-1,3,5-triazine;2-methyl-4-phenyl-1,3,5-triazine;tetrakis(pentane-2,4-diol)?

2-tert-butyl-4-phenyl-1,3,5-triazine;tetrakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-4-methyl-1,3,5-triazine;2-methyl-6-phenyl-4-phenyl-1,3,5-triazine;2-methyl-4-phenyl-1,3,5-triazine;tetrakis(pentane-2,4-diol) has a molecular weight of 2014.45 g/mol, XLogP of 9.80, 14 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-phenyl-1,3,5-triazine;tetrakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-4-methyl-1,3,5-triazine;2-methyl-6-phenyl-4-phenyl-1,3,5-triazine;2-methyl-4-phenyl-1,3,5-triazine;tetrakis(pentane-2,4-diol) is sourced from PubChem (CID 159886001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).