hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine);bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine);5-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;5-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine

C102H102F18Ir6N18O12-6 — CID 157058782

About hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine);bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine);5-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;5-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine

hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine);bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine);5-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;5-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine (PubChem CID 157058782) has the molecular formula C102H102F18Ir6N18O12-6 and a molecular weight of 3267.32 g/mol. Its IUPAC name is hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine);bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine);5-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;5-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine.

Molecular Properties

• Compound Name: hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine);bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine);5-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;5-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine
• PubChem CID: 157058782
• Molecular Formula: C102H102F18Ir6N18O12-6
• Molecular Weight: 3267.32 g/mol
• Exact Mass: 3270.54
• IUPAC Name: hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine);bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine);5-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;5-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc(-c2nccc(C)n2)[c-]c(C(F)(F)F)n1.Cc1cc(-c2nccc(C)n2)[c-]c(C(F)(F)F)n1.Cc1ccnc(-c2[c-]cc(C(F)(F)F)nc2C)n1.Cc1ccnc(-c2[c-]cc(C(F)(F)F)nc2C)n1.Cc1cnc(-c2[c-]c(C(F)(F)F)nc(C)c2)nc1.Cc1cnc(-c2[c-]cc(C(F)(F)F)nc2C)nc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/6C12H9F3N3.6C5H8O2.6Ir/c1-7-5-16-11(17-6-7)9-3-8(2)18-10(4-9)12(13,14)15;1-7-5-16-11(17-6-7)9-3-4-10(12(13,14)15)18-8(9)2;2*1-7-3-4-16-11(18-7)9-5-8(2)17-10(6-9)12(13,14)15;2*1-7-5-6-16-11(17-7)9-3-4-10(12(13,14)15)18-8(9)2;6*1-4(6)3-5(2)7;;;;;;/h3,5-6H,1-2H3;4-6H,1-2H3;2*3-5H,1-2H3;2*4-6H,1-2H3;6*3,6H,1-2H3;;;;;;/q6*-1
• InChIKey: OCUHYBIESRYQPU-UHFFFAOYSA-N
• XLogP: 24.05
• TPSA: 455.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 12
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3267.32
LogP ≤ 5	24.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine);bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine);5-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;5-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine?

The IUPAC name of hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine);bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine);5-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;5-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine (CID 157058782) is hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine);bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine);5-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;5-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine.

What is the SMILES notation for hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine);bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine);5-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;5-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine?

The canonical SMILES for hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine);bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine);5-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;5-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc(-c2nccc(C)n2)[c-]c(C(F)(F)F)n1.Cc1cc(-c2nccc(C)n2)[c-]c(C(F)(F)F)n1.Cc1ccnc(-c2[c-]cc(C(F)(F)F)nc2C)n1.Cc1ccnc(-c2[c-]cc(C(F)(F)F)nc2C)n1.Cc1cnc(-c2[c-]c(C(F)(F)F)nc(C)c2)nc1.Cc1cnc(-c2[c-]cc(C(F)(F)F)nc2C)nc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine);bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine);5-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;5-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine?

The InChIKey is OCUHYBIESRYQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/6C12H9F3N3.6C5H8O2.6Ir/c1-7-5-16-11(17-6-7)9-3-8(2)18-10(4-9)12(13,14)15;1-7-5-16-11(17-6-7)9-3-4-10(12(13,14)15)18-8(9)2;2*1-7-3-4-16-11(18-7)9-5-8(2)17-10(6-9)12(13,14)15;2*1-7-5-6-16-11(17-7)9-3-4-10(12(13,14)15)18-8(9)2;6*1-4(6)3-5(2)7;;;;;;/h3,5-6H,1-2H3;4-6H,1-2H3;2*3-5H,1-2H3;2*4-6H,1-2H3;6*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;;;;.

What are the key properties of hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine);bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine);5-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;5-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine?

hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine);bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine);5-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;5-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine has a molecular weight of 3267.32 g/mol, XLogP of 24.05, 12 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine);bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine);5-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;5-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine is sourced from PubChem (CID 157058782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).