iridium;9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-phenyl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4,5-tetrazine

C39H25F3IrN6-2 — CID 153468241

About iridium;9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-phenyl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4,5-tetrazine

iridium;9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-phenyl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4,5-tetrazine (PubChem CID 153468241) has the molecular formula C39H25F3IrN6-2 and a molecular weight of 826.88 g/mol. Its IUPAC name is iridium;9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-phenyl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4,5-tetrazine.

Molecular Properties

• Compound Name: iridium;9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-phenyl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4,5-tetrazine
• PubChem CID: 153468241
• Molecular Formula: C39H25F3IrN6-2
• Molecular Weight: 826.88 g/mol
• Exact Mass: 827.17
• IUPAC Name: iridium;9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-phenyl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4,5-tetrazine
• SMILES: Cn1c2ccc(-c3ccccc3)cc2c2cc[c-]c(-c3ccccn3)c21.FC(F)(F)c1c[c-]c(-c2nnc(-c3ccccc3)nn2)cc1.[Ir]
• InChI: InChI=1S/C24H17N2.C15H8F3N4.Ir/c1-26-23-14-13-18(17-8-3-2-4-9-17)16-21(23)19-10-7-11-20(24(19)26)22-12-5-6-15-25-22;16-15(17,18)12-8-6-11(7-9-12)14-21-19-13(20-22-14)10-4-2-1-3-5-10;/h2-10,12-16H,1H3;1-6,8-9H;/q2*-1
• InChIKey: GDTPXBGOZYGLRK-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 69.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.88
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-phenyl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4,5-tetrazine?

The IUPAC name of iridium;9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-phenyl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4,5-tetrazine (CID 153468241) is iridium;9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-phenyl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4,5-tetrazine.

What is the SMILES notation for iridium;9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-phenyl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4,5-tetrazine?

The canonical SMILES for iridium;9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-phenyl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4,5-tetrazine is Cn1c2ccc(-c3ccccc3)cc2c2cc[c-]c(-c3ccccn3)c21.FC(F)(F)c1c[c-]c(-c2nnc(-c3ccccc3)nn2)cc1.[Ir].

What is the InChIKey of iridium;9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-phenyl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4,5-tetrazine?

The InChIKey is GDTPXBGOZYGLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N2.C15H8F3N4.Ir/c1-26-23-14-13-18(17-8-3-2-4-9-17)16-21(23)19-10-7-11-20(24(19)26)22-12-5-6-15-25-22;16-15(17,18)12-8-6-11(7-9-12)14-21-19-13(20-22-14)10-4-2-1-3-5-10;/h2-10,12-16H,1H3;1-6,8-9H;/q2*-1;.

What are the key properties of iridium;9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-phenyl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4,5-tetrazine?

iridium;9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-phenyl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4,5-tetrazine has a molecular weight of 826.88 g/mol, XLogP of 9.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-phenyl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4,5-tetrazine is sourced from PubChem (CID 153468241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).