2-[4-[2-[3,5-bis[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;4-tert-butyl-2-[4-[2-[3-[2-[4-(5-tert-butyl-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]pyridine;tris(iridium(3+))

C229H158F6Ir3N9O2 — CID 157239422

About 2-[4-[2-[3,5-bis[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;4-tert-butyl-2-[4-[2-[3-[2-[4-(5-tert-butyl-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]pyridine;tris(iridium(3+))

2-[4-[2-[3,5-bis[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;4-tert-butyl-2-[4-[2-[3-[2-[4-(5-tert-butyl-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]pyridine;tris(iridium(3+)) (PubChem CID 157239422) has the molecular formula C229H158F6Ir3N9O2 and a molecular weight of 3758.48 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;4-tert-butyl-2-[4-[2-[3-[2-[4-(5-tert-butyl-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]pyridine;tris(iridium(3+)).

Molecular Properties

• Compound Name: 2-[4-[2-[3,5-bis[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;4-tert-butyl-2-[4-[2-[3-[2-[4-(5-tert-butyl-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]pyridine;tris(iridium(3+))
• PubChem CID: 157239422
• Molecular Formula: C229H158F6Ir3N9O2
• Molecular Weight: 3758.48 g/mol
• Exact Mass: 3758.13
• IUPAC Name: 2-[4-[2-[3,5-bis[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;4-tert-butyl-2-[4-[2-[3-[2-[4-(5-tert-butyl-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]pyridine;tris(iridium(3+))
• SMILES: CC(C)(C)c1ccc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4ccccc4)c3)cc2)nc1.CC(C)(c1ccnc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4)c3)c(-c3ccccc3)c2)c1)C(F)(F)F.CC(C)(c1ccnc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4cccc5c4oc4ccccc45)cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4cccc5c4oc4ccccc45)c3)c(-c3ccccc3)c2)c1)C(F)(F)F.[Ir+3].[Ir+3].[Ir+3]
• InChI: InChI=1S/C91H57F3N3O2.C71H56N3.C67H45F3N3.3Ir/c1-90(2,91(92,93)94)64-46-49-97-85(56-64)60-42-43-71(80(53-60)57-22-4-3-5-23-57)68-27-9-6-24-65(68)61-50-62(66-25-7-10-28-69(66)72-44-40-58(83-36-16-18-47-95-83)54-81(72)78-34-20-32-76-74-30-12-14-38-86(74)98-88(76)78)52-63(51-61)67-26-8-11-29-70(67)73-45-41-59(84-37-17-19-48-96-84)55-82(73)79-35-21-33-77-75-31-13-15-39-87(75)99-89(77)79;1-70(2,3)57-39-41-73-69(46-57)52-33-29-50(30-34-52)60-21-11-13-23-62(60)55-42-54(61-22-12-10-20-59(61)49-27-31-51(32-28-49)68-38-36-58(47-74-68)71(4,5)6)43-56(44-55)63-24-14-15-25-64(63)65-37-35-53(67-26-16-17-40-72-67)45-66(65)48-18-8-7-9-19-48;1-66(2,67(68,69)70)54-36-39-73-65(44-54)50-34-35-61(62(43-50)45-16-4-3-5-17-45)60-23-11-10-22-59(60)53-41-51(57-20-8-6-18-55(57)46-26-30-48(31-27-46)63-24-12-14-37-71-63)40-52(42-53)58-21-9-7-19-56(58)47-28-32-49(33-29-47)64-25-13-15-38-72-64;;;/h3-39,43-56H,1-2H3;7-31,33,36-47H,1-6H3;3-30,32,35-44H,1-2H3;;;/q3*-3;3*+3
• InChIKey: SVYAQNYUTWWBTH-UHFFFAOYSA-N
• XLogP: 61.23
• TPSA: 142.29 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 34
• Heavy Atoms: 249
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3758.48
LogP ≤ 5	61.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3,5-bis[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;4-tert-butyl-2-[4-[2-[3-[2-[4-(5-tert-butyl-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]pyridine;tris(iridium(3+))?

The IUPAC name of 2-[4-[2-[3,5-bis[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;4-tert-butyl-2-[4-[2-[3-[2-[4-(5-tert-butyl-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]pyridine;tris(iridium(3+)) (CID 157239422) is 2-[4-[2-[3,5-bis[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;4-tert-butyl-2-[4-[2-[3-[2-[4-(5-tert-butyl-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]pyridine;tris(iridium(3+)).

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

The canonical SMILES for 2-[4-[2-[3,5-bis[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;4-tert-butyl-2-[4-[2-[3-[2-[4-(5-tert-butyl-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]pyridine;tris(iridium(3+)) is CC(C)(C)c1ccc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4ccccc4)c3)cc2)nc1.CC(C)(c1ccnc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4)c3)c(-c3ccccc3)c2)c1)C(F)(F)F.CC(C)(c1ccnc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4cccc5c4oc4ccccc45)cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4cccc5c4oc4ccccc45)c3)c(-c3ccccc3)c2)c1)C(F)(F)F.[Ir+3].[Ir+3].[Ir+3].

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

The InChIKey is SVYAQNYUTWWBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H57F3N3O2.C71H56N3.C67H45F3N3.3Ir/c1-90(2,91(92,93)94)64-46-49-97-85(56-64)60-42-43-71(80(53-60)57-22-4-3-5-23-57)68-27-9-6-24-65(68)61-50-62(66-25-7-10-28-69(66)72-44-40-58(83-36-16-18-47-95-83)54-81(72)78-34-20-32-76-74-30-12-14-38-86(74)98-88(76)78)52-63(51-61)67-26-8-11-29-70(67)73-45-41-59(84-37-17-19-48-96-84)55-82(73)79-35-21-33-77-75-31-13-15-39-87(75)99-89(77)79;1-70(2,3)57-39-41-73-69(46-57)52-33-29-50(30-34-52)60-21-11-13-23-62(60)55-42-54(61-22-12-10-20-59(61)49-27-31-51(32-28-49)68-38-36-58(47-74-68)71(4,5)6)43-56(44-55)63-24-14-15-25-64(63)65-37-35-53(67-26-16-17-40-72-67)45-66(65)48-18-8-7-9-19-48;1-66(2,67(68,69)70)54-36-39-73-65(44-54)50-34-35-61(62(43-50)45-16-4-3-5-17-45)60-23-11-10-22-59(60)53-41-51(57-20-8-6-18-55(57)46-26-30-48(31-27-46)63-24-12-14-37-71-63)40-52(42-53)58-21-9-7-19-56(58)47-28-32-49(33-29-47)64-25-13-15-38-72-64;;;/h3-39,43-56H,1-2H3;7-31,33,36-47H,1-6H3;3-30,32,35-44H,1-2H3;;;/q3*-3;3*+3.

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

2-[4-[2-[3,5-bis[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;4-tert-butyl-2-[4-[2-[3-[2-[4-(5-tert-butyl-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]pyridine;tris(iridium(3+)) has a molecular weight of 3758.48 g/mol, XLogP of 61.23, 34 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3,5-bis[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;4-tert-butyl-2-[4-[2-[3-[2-[4-(5-tert-butyl-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]pyridine;tris(iridium(3+)) is sourced from PubChem (CID 157239422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).