2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;bis(1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+)

C31H19F10IrN6 — CID 59757578

About 2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;bis(1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+)

2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;bis(1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+) (PubChem CID 59757578) has the molecular formula C31H19F10IrN6 and a molecular weight of 857.73 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;bis(1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+).

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;bis(1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+)
• PubChem CID: 59757578
• Molecular Formula: C31H19F10IrN6
• Molecular Weight: 857.73 g/mol
• Exact Mass: 858.11
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;bis(1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+)
• SMILES: FC(F)(F)c1cc(C(F)(F)F)c(-c2ccccn2)[n-]1.Fc1c[c-]c(Cn2cccn2)c(F)c1.Fc1c[c-]c(Cn2cccn2)c(F)c1.[Ir+3]
• InChI: InChI=1S/C11H5F6N2.2C10H7F2N2.Ir/c12-10(13,14)6-5-8(11(15,16)17)19-9(6)7-3-1-2-4-18-7;2*11-9-3-2-8(10(12)6-9)7-14-5-1-4-13-14;/h1-5H;2*1,3-6H,7H2;/q3*-1;+3
• InChIKey: JGJBSBHXAHZHKY-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 62.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.73
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;bis(1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+)?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;bis(1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+) (CID 59757578) is 2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;bis(1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+).

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;bis(1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+)?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;bis(1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+) is FC(F)(F)c1cc(C(F)(F)F)c(-c2ccccn2)[n-]1.Fc1c[c-]c(Cn2cccn2)c(F)c1.Fc1c[c-]c(Cn2cccn2)c(F)c1.[Ir+3].

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;bis(1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+)?

The InChIKey is JGJBSBHXAHZHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F6N2.2C10H7F2N2.Ir/c12-10(13,14)6-5-8(11(15,16)17)19-9(6)7-3-1-2-4-18-7;2*11-9-3-2-8(10(12)6-9)7-14-5-1-4-13-14;/h1-5H;2*1,3-6H,7H2;/q3*-1;+3.

What are the key properties of 2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;bis(1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+)?

2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;bis(1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+) has a molecular weight of 857.73 g/mol, XLogP of 7.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;bis(1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+) is sourced from PubChem (CID 59757578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).