1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-5-fluorobenzene-6-id-1-yl]-4a,8a-dihydroisoquinoline;1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-5-fluorobenzene-6-id-1-yl]isoquinoline;4-[3-[3,5-bis(4-tert-butylphenyl)cyclohexa-1,5-dien-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline;tetrakis(iridium)

C251H233F5Ir4N4O-4 — CID 161183182

About 1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-5-fluorobenzene-6-id-1-yl]-4a,8a-dihydroisoquinoline;1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-5-fluorobenzene-6-id-1-yl]isoquinoline;4-[3-[3,5-bis(4-tert-butylphenyl)cyclohexa-1,5-dien-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline;tetrakis(iridium)

1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-5-fluorobenzene-6-id-1-yl]-4a,8a-dihydroisoquinoline;1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-5-fluorobenzene-6-id-1-yl]isoquinoline;4-[3-[3,5-bis(4-tert-butylphenyl)cyclohexa-1,5-dien-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline;tetrakis(iridium) (PubChem CID 161183182) has the molecular formula C251H233F5Ir4N4O-4 and a molecular weight of 4185.51 g/mol. Its IUPAC name is 1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-5-fluorobenzene-6-id-1-yl]-4a,8a-dihydroisoquinoline;1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-5-fluorobenzene-6-id-1-yl]isoquinoline;4-[3-[3,5-bis(4-tert-butylphenyl)cyclohexa-1,5-dien-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline;tetrakis(iridium).

Molecular Properties

• Compound Name: 1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-5-fluorobenzene-6-id-1-yl]-4a,8a-dihydroisoquinoline;1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-5-fluorobenzene-6-id-1-yl]isoquinoline;4-[3-[3,5-bis(4-tert-butylphenyl)cyclohexa-1,5-dien-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline;tetrakis(iridium)
• PubChem CID: 161183182
• Molecular Formula: C251H233F5Ir4N4O-4
• Molecular Weight: 4185.51 g/mol
• Exact Mass: 4185.68
• IUPAC Name: 1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-5-fluorobenzene-6-id-1-yl]-4a,8a-dihydroisoquinoline;1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-5-fluorobenzene-6-id-1-yl]isoquinoline;4-[3-[3,5-bis(4-tert-butylphenyl)cyclohexa-1,5-dien-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline;tetrakis(iridium)
• SMILES: CC(C)(C)c1ccc(C2=CC(c3cc(-c4cc(-c5ccc(C(C)(C)C)cc5)cc(-c5ccc(C(C)(C)C)cc5)c4)cc(-c4cnc(-c5[c-]cc(OC(F)(F)F)cc5)c5ccccc45)c3)=CC(c3ccc(C(C)(C)C)cc3)C2)cc1.CC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(-c3cc(-c4cc(F)[c-]c(-c5nccc6ccccc56)c4)cc(-c4ccc5c(c4)C(C)(C)c4cc(C(C)(C)C)ccc4-5)c3)ccc1-2.CC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(-c3cc(-c4cc(F)[c-]c(C5=NC=CC6C=CC=CC56)c4)cc(-c4ccc5c(c4)C(C)(C)c4cc(C(C)(C)C)ccc4-5)c3)ccc1-2.CC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(-c3cc(-c4cc[c-]c(-c5nccc6ccccc56)c4)cc(-c4ccc5c(c4)C(C)(C)c4cc(C(C)(C)C)ccc4-5)c3)ccc1-2.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C74H71F3NO.C59H55FN.C59H53FN.C59H54N.4Ir/c1-70(2,3)61-27-17-47(18-28-61)52-37-53(48-19-29-62(30-20-48)71(4,5)6)40-56(39-52)58-43-59(45-60(44-58)68-46-78-69(67-16-14-13-15-66(67)68)51-25-35-65(36-26-51)79-74(75,76)77)57-41-54(49-21-31-63(32-22-49)72(7,8)9)38-55(42-57)50-23-33-64(34-24-50)73(10,11)12;2*1-56(2,3)43-17-21-49-47-19-15-36(31-51(47)58(7,8)53(49)33-43)38-25-39(37-16-20-48-50-22-18-44(57(4,5)6)34-54(50)59(9,10)52(48)32-37)27-40(26-38)41-28-42(30-45(60)29-41)55-46-14-12-11-13-35(46)23-24-61-55;1-56(2,3)44-20-24-49-47-22-18-38(32-51(47)58(7,8)53(49)34-44)42-29-41(37-15-13-16-40(28-37)55-46-17-12-11-14-36(46)26-27-60-55)30-43(31-42)39-19-23-48-50-25-21-45(57(4,5)6)35-54(50)59(9,10)52(48)33-39;;;;/h13-25,27-37,39-46,54H,38H2,1-12H3;11-29,31-35,46H,1-10H3;11-29,31-34H,1-10H3;11-15,17-35H,1-10H3;;;;/q4*-1
• InChIKey: PNAZMCCRSSFWES-UHFFFAOYSA-N
• XLogP: 68.57
• TPSA: 60.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 265
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	4185.51
LogP ≤ 5	68.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-5-fluorobenzene-6-id-1-yl]-4a,8a-dihydroisoquinoline;1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-5-fluorobenzene-6-id-1-yl]isoquinoline;4-[3-[3,5-bis(4-tert-butylphenyl)cyclohexa-1,5-dien-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline;tetrakis(iridium)?

The IUPAC name of 1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-5-fluorobenzene-6-id-1-yl]-4a,8a-dihydroisoquinoline;1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-5-fluorobenzene-6-id-1-yl]isoquinoline;4-[3-[3,5-bis(4-tert-butylphenyl)cyclohexa-1,5-dien-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline;tetrakis(iridium) (CID 161183182) is 1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-5-fluorobenzene-6-id-1-yl]-4a,8a-dihydroisoquinoline;1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-5-fluorobenzene-6-id-1-yl]isoquinoline;4-[3-[3,5-bis(4-tert-butylphenyl)cyclohexa-1,5-dien-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline;tetrakis(iridium).

What is the SMILES notation for 1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-5-fluorobenzene-6-id-1-yl]-4a,8a-dihydroisoquinoline;1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-5-fluorobenzene-6-id-1-yl]isoquinoline;4-[3-[3,5-bis(4-tert-butylphenyl)cyclohexa-1,5-dien-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline;tetrakis(iridium)?

The canonical SMILES for 1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-5-fluorobenzene-6-id-1-yl]-4a,8a-dihydroisoquinoline;1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-5-fluorobenzene-6-id-1-yl]isoquinoline;4-[3-[3,5-bis(4-tert-butylphenyl)cyclohexa-1,5-dien-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline;tetrakis(iridium) is CC(C)(C)c1ccc(C2=CC(c3cc(-c4cc(-c5ccc(C(C)(C)C)cc5)cc(-c5ccc(C(C)(C)C)cc5)c4)cc(-c4cnc(-c5[c-]cc(OC(F)(F)F)cc5)c5ccccc45)c3)=CC(c3ccc(C(C)(C)C)cc3)C2)cc1.CC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(-c3cc(-c4cc(F)[c-]c(-c5nccc6ccccc56)c4)cc(-c4ccc5c(c4)C(C)(C)c4cc(C(C)(C)C)ccc4-5)c3)ccc1-2.CC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(-c3cc(-c4cc(F)[c-]c(C5=NC=CC6C=CC=CC56)c4)cc(-c4ccc5c(c4)C(C)(C)c4cc(C(C)(C)C)ccc4-5)c3)ccc1-2.CC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(-c3cc(-c4cc[c-]c(-c5nccc6ccccc56)c4)cc(-c4ccc5c(c4)C(C)(C)c4cc(C(C)(C)C)ccc4-5)c3)ccc1-2.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-5-fluorobenzene-6-id-1-yl]-4a,8a-dihydroisoquinoline;1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-5-fluorobenzene-6-id-1-yl]isoquinoline;4-[3-[3,5-bis(4-tert-butylphenyl)cyclohexa-1,5-dien-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline;tetrakis(iridium)?

The InChIKey is PNAZMCCRSSFWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H71F3NO.C59H55FN.C59H53FN.C59H54N.4Ir/c1-70(2,3)61-27-17-47(18-28-61)52-37-53(48-19-29-62(30-20-48)71(4,5)6)40-56(39-52)58-43-59(45-60(44-58)68-46-78-69(67-16-14-13-15-66(67)68)51-25-35-65(36-26-51)79-74(75,76)77)57-41-54(49-21-31-63(32-22-49)72(7,8)9)38-55(42-57)50-23-33-64(34-24-50)73(10,11)12;2*1-56(2,3)43-17-21-49-47-19-15-36(31-51(47)58(7,8)53(49)33-43)38-25-39(37-16-20-48-50-22-18-44(57(4,5)6)34-54(50)59(9,10)52(48)32-37)27-40(26-38)41-28-42(30-45(60)29-41)55-46-14-12-11-13-35(46)23-24-61-55;1-56(2,3)44-20-24-49-47-22-18-38(32-51(47)58(7,8)53(49)34-44)42-29-41(37-15-13-16-40(28-37)55-46-17-12-11-14-36(46)26-27-60-55)30-43(31-42)39-19-23-48-50-25-21-45(57(4,5)6)35-54(50)59(9,10)52(48)33-39;;;;/h13-25,27-37,39-46,54H,38H2,1-12H3;11-29,31-35,46H,1-10H3;11-29,31-34H,1-10H3;11-15,17-35H,1-10H3;;;;/q4*-1;;;;.

What are the key properties of 1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-5-fluorobenzene-6-id-1-yl]-4a,8a-dihydroisoquinoline;1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-5-fluorobenzene-6-id-1-yl]isoquinoline;4-[3-[3,5-bis(4-tert-butylphenyl)cyclohexa-1,5-dien-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline;tetrakis(iridium)?

1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-5-fluorobenzene-6-id-1-yl]-4a,8a-dihydroisoquinoline;1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-5-fluorobenzene-6-id-1-yl]isoquinoline;4-[3-[3,5-bis(4-tert-butylphenyl)cyclohexa-1,5-dien-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline;tetrakis(iridium) has a molecular weight of 4185.51 g/mol, XLogP of 68.57, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-5-fluorobenzene-6-id-1-yl]-4a,8a-dihydroisoquinoline;1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-5-fluorobenzene-6-id-1-yl]isoquinoline;4-[3-[3,5-bis(4-tert-butylphenyl)cyclohexa-1,5-dien-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline;tetrakis(iridium) is sourced from PubChem (CID 161183182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).