2-[3-dibenzofuran-1-yl-4-[2-[3-[2-[2-dibenzofuran-1-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+)

C95H62F6IrN3O2 — CID 153320037

About 2-[3-dibenzofuran-1-yl-4-[2-[3-[2-[2-dibenzofuran-1-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+)

2-[3-dibenzofuran-1-yl-4-[2-[3-[2-[2-dibenzofuran-1-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+) (PubChem CID 153320037) has the molecular formula C95H62F6IrN3O2 and a molecular weight of 1583.76 g/mol. Its IUPAC name is 2-[3-dibenzofuran-1-yl-4-[2-[3-[2-[2-dibenzofuran-1-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+).

Molecular Properties

• Compound Name: 2-[3-dibenzofuran-1-yl-4-[2-[3-[2-[2-dibenzofuran-1-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+)
• PubChem CID: 153320037
• Molecular Formula: C95H62F6IrN3O2
• Molecular Weight: 1583.76 g/mol
• Exact Mass: 1583.44
• IUPAC Name: 2-[3-dibenzofuran-1-yl-4-[2-[3-[2-[2-dibenzofuran-1-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+)
• SMILES: CC(C)(c1ccc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4ccccc4)cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C(F)(F)F)ccn5)cc4-c4cccc5oc6ccccc6c45)c3)c(-c3cccc4oc5ccccc5c34)c2)nc1)C(F)(F)F.[Ir+3]
• InChI: InChI=1S/C95H62F6N3O2.Ir/c1-92(2,94(96,97)98)65-47-49-103-85(56-65)61-41-45-75(82(55-61)77-33-21-38-89-91(77)79-31-15-17-36-87(79)106-89)72-29-13-10-26-69(72)64-51-62(67-24-8-11-27-70(67)73-43-39-59(83-34-18-19-48-102-83)53-80(73)58-22-6-5-7-23-58)50-63(52-64)68-25-9-12-28-71(68)74-44-40-60(84-46-42-66(57-104-84)93(3,4)95(99,100)101)54-81(74)76-32-20-37-88-90(76)78-30-14-16-35-86(78)105-88;/h5-38,42-57H,1-4H3;/q-3;+3
• InChIKey: WMVPDLWMPLWRGS-UHFFFAOYSA-N
• XLogP: 26.75
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1583.76
LogP ≤ 5	26.75
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-dibenzofuran-1-yl-4-[2-[3-[2-[2-dibenzofuran-1-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+)?

The IUPAC name of 2-[3-dibenzofuran-1-yl-4-[2-[3-[2-[2-dibenzofuran-1-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+) (CID 153320037) is 2-[3-dibenzofuran-1-yl-4-[2-[3-[2-[2-dibenzofuran-1-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+).

What is the SMILES notation for 2-[3-dibenzofuran-1-yl-4-[2-[3-[2-[2-dibenzofuran-1-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+)?

The canonical SMILES for 2-[3-dibenzofuran-1-yl-4-[2-[3-[2-[2-dibenzofuran-1-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+) is CC(C)(c1ccc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4ccccc4)cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C(F)(F)F)ccn5)cc4-c4cccc5oc6ccccc6c45)c3)c(-c3cccc4oc5ccccc5c34)c2)nc1)C(F)(F)F.[Ir+3].

What is the InChIKey of 2-[3-dibenzofuran-1-yl-4-[2-[3-[2-[2-dibenzofuran-1-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+)?

The InChIKey is WMVPDLWMPLWRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H62F6N3O2.Ir/c1-92(2,94(96,97)98)65-47-49-103-85(56-65)61-41-45-75(82(55-61)77-33-21-38-89-91(77)79-31-15-17-36-87(79)106-89)72-29-13-10-26-69(72)64-51-62(67-24-8-11-27-70(67)73-43-39-59(83-34-18-19-48-102-83)53-80(73)58-22-6-5-7-23-58)50-63(52-64)68-25-9-12-28-71(68)74-44-40-60(84-46-42-66(57-104-84)93(3,4)95(99,100)101)54-81(74)76-32-20-37-88-90(76)78-30-14-16-35-86(78)105-88;/h5-38,42-57H,1-4H3;/q-3;+3.

What are the key properties of 2-[3-dibenzofuran-1-yl-4-[2-[3-[2-[2-dibenzofuran-1-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+)?

2-[3-dibenzofuran-1-yl-4-[2-[3-[2-[2-dibenzofuran-1-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+) has a molecular weight of 1583.76 g/mol, XLogP of 26.75, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-dibenzofuran-1-yl-4-[2-[3-[2-[2-dibenzofuran-1-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+) is sourced from PubChem (CID 153320037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).