3-[cyclohexyl(difluoro)methyl]-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

About 3-[cyclohexyl(difluoro)methyl]-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

3-[cyclohexyl(difluoro)methyl]-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 58426394) has the molecular formula C29H24F5IrN7-2 and a molecular weight of 757.77 g/mol. Its IUPAC name is 3-[cyclohexyl(difluoro)methyl]-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

Compound Name	3-[cyclohexyl(difluoro)methyl]-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
PubChem CID	58426394
Molecular Formula	C29H24F5IrN7-2
Molecular Weight	757.77 g/mol
Exact Mass	758.17
IUPAC Name	3-[cyclohexyl(difluoro)methyl]-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILES	FC(F)(F)c1n[n-]c(-c2ccccn2)n1.FC(F)(c1nnc(-c2[c-]cccc2)n1-c1ccccc1)C1CCCCC1.[Ir]
InChI	InChI=1S/C21H20F2N3.C8H4F3N4.Ir/c22-21(23,17-12-6-2-7-13-17)20-25-24-19(16-10-4-1-5-11-16)26(20)18-14-8-3-9-15-18;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h1,3-5,8-10,14-15,17H,2,6-7,12-13H2;1-4H;/q2*-1;
InChIKey	XZIQXMDINHZPNL-UHFFFAOYSA-N
XLogP	6.92
TPSA	83.48 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.77
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexyl(difluoro)methyl]-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The IUPAC name of 3-[cyclohexyl(difluoro)methyl]-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 58426394) is 3-[cyclohexyl(difluoro)methyl]-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

What is the SMILES notation for 3-[cyclohexyl(difluoro)methyl]-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The canonical SMILES for 3-[cyclohexyl(difluoro)methyl]-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is FC(F)(F)c1n[n-]c(-c2ccccn2)n1.FC(F)(c1nnc(-c2[c-]cccc2)n1-c1ccccc1)C1CCCCC1.[Ir].

What is the InChIKey of 3-[cyclohexyl(difluoro)methyl]-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The InChIKey is XZIQXMDINHZPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N3.C8H4F3N4.Ir/c22-21(23,17-12-6-2-7-13-17)20-25-24-19(16-10-4-1-5-11-16)26(20)18-14-8-3-9-15-18;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h1,3-5,8-10,14-15,17H,2,6-7,12-13H2;1-4H;/q2*-1;.

What are the key properties of 3-[cyclohexyl(difluoro)methyl]-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

3-[cyclohexyl(difluoro)methyl]-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 757.77 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[cyclohexyl(difluoro)methyl]-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 58426394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).