9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-2,7-dimethoxycarbazole;diphenyl-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;iridium(2+) monohydride;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol

C46H36F14IrN2O4P+ — CID 59643860

About 9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-2,7-dimethoxycarbazole;diphenyl-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;iridium(2+) monohydride;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol

9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-2,7-dimethoxycarbazole;diphenyl-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;iridium(2+) monohydride;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol (PubChem CID 59643860) has the molecular formula C46H36F14IrN2O4P+ and a molecular weight of 1169.97 g/mol. Its IUPAC name is 9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-2,7-dimethoxycarbazole;diphenyl-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;iridium(2+) monohydride;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol.

Molecular Properties

• Compound Name: 9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-2,7-dimethoxycarbazole;diphenyl-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;iridium(2+) monohydride;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
• PubChem CID: 59643860
• Molecular Formula: C46H36F14IrN2O4P+
• Molecular Weight: 1169.97 g/mol
• Exact Mass: 1170.18
• IUPAC Name: 9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-2,7-dimethoxycarbazole;diphenyl-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;iridium(2+) monohydride;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
• SMILES: COc1ccc2c3ccc(OC)cc3n(-c3ccnc(-c4[c-]cc(F)cc4F)c3)c2c1.OC(C[PH+](c1ccccc1)c1ccccc1)(C(F)(F)F)C(F)(F)F.[CH2-]CC(O)(C(F)(F)F)C(F)(F)F.[Ir+2]
• InChI: InChI=1S/C25H17F2N2O2.C16H13F6OP.C5H5F6O.Ir/c1-30-17-4-7-19-20-8-5-18(31-2)14-25(20)29(24(19)13-17)16-9-10-28-23(12-16)21-6-3-15(26)11-22(21)27;17-15(18,19)14(23,16(20,21)22)11-24(12-7-3-1-4-8-12)13-9-5-2-6-10-13;1-2-3(12,4(6,7)8)5(9,10)11;/h3-5,7-14H,1-2H3;1-10,23H,11H2;12H,1-2H2;/q-1;;-1;+2/p+1
• InChIKey: MDWAVGWZCWEJRU-UHFFFAOYSA-O
• XLogP: 11.71
• TPSA: 76.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1169.97
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-2,7-dimethoxycarbazole;diphenyl-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;iridium(2+) monohydride;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?

The IUPAC name of 9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-2,7-dimethoxycarbazole;diphenyl-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;iridium(2+) monohydride;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol (CID 59643860) is 9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-2,7-dimethoxycarbazole;diphenyl-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;iridium(2+) monohydride;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol.

What is the SMILES notation for 9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-2,7-dimethoxycarbazole;diphenyl-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;iridium(2+) monohydride;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?

The canonical SMILES for 9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-2,7-dimethoxycarbazole;diphenyl-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;iridium(2+) monohydride;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol is COc1ccc2c3ccc(OC)cc3n(-c3ccnc(-c4[c-]cc(F)cc4F)c3)c2c1.OC(C[PH+](c1ccccc1)c1ccccc1)(C(F)(F)F)C(F)(F)F.[CH2-]CC(O)(C(F)(F)F)C(F)(F)F.[Ir+2].

What is the InChIKey of 9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-2,7-dimethoxycarbazole;diphenyl-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;iridium(2+) monohydride;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?

The InChIKey is MDWAVGWZCWEJRU-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H17F2N2O2.C16H13F6OP.C5H5F6O.Ir/c1-30-17-4-7-19-20-8-5-18(31-2)14-25(20)29(24(19)13-17)16-9-10-28-23(12-16)21-6-3-15(26)11-22(21)27;17-15(18,19)14(23,16(20,21)22)11-24(12-7-3-1-4-8-12)13-9-5-2-6-10-13;1-2-3(12,4(6,7)8)5(9,10)11;/h3-5,7-14H,1-2H3;1-10,23H,11H2;12H,1-2H2;/q-1;;-1;+2/p+1.

What are the key properties of 9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-2,7-dimethoxycarbazole;diphenyl-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;iridium(2+) monohydride;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?

9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-2,7-dimethoxycarbazole;diphenyl-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;iridium(2+) monohydride;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol has a molecular weight of 1169.97 g/mol, XLogP of 11.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-2,7-dimethoxycarbazole;diphenyl-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;iridium(2+) monohydride;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol is sourced from PubChem (CID 59643860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).