6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine

C29H26F13IrN2O2- — CID 59844723

About 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine

6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine (PubChem CID 59844723) has the molecular formula C29H26F13IrN2O2- and a molecular weight of 873.73 g/mol. Its IUPAC name is 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine.

Molecular Properties

• Compound Name: 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine
• PubChem CID: 59844723
• Molecular Formula: C29H26F13IrN2O2-
• Molecular Weight: 873.73 g/mol
• Exact Mass: 874.14
• IUPAC Name: 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine
• SMILES: CC(C)(C)C(O)CC(O)C(F)(F)C(F)(F)C(F)(F)F.Cc1cnc(-c2[c-]cc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)n1.[Ir]
• InChI: InChI=1S/C19H11F6N2.C10H15F7O2.Ir/c1-11-10-26-16(12-2-6-14(7-3-12)18(20,21)22)17(27-11)13-4-8-15(9-5-13)19(23,24)25;1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h2,4-10H,1H3;5-6,18-19H,4H2,1-3H3;/q-1
• InChIKey: DQUFYQJBYZLGIN-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 66.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.73
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine?

The IUPAC name of 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine (CID 59844723) is 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine.

What is the SMILES notation for 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine?

The canonical SMILES for 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine is CC(C)(C)C(O)CC(O)C(F)(F)C(F)(F)C(F)(F)F.Cc1cnc(-c2[c-]cc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)n1.[Ir].

What is the InChIKey of 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine?

The InChIKey is DQUFYQJBYZLGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F6N2.C10H15F7O2.Ir/c1-11-10-26-16(12-2-6-14(7-3-12)18(20,21)22)17(27-11)13-4-8-15(9-5-13)19(23,24)25;1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h2,4-10H,1H3;5-6,18-19H,4H2,1-3H3;/q-1;;.

What are the key properties of 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine?

6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine has a molecular weight of 873.73 g/mol, XLogP of 8.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine is sourced from PubChem (CID 59844723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).