hexakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-[2-(9-benzylcarbazol-3-yl)-7-(9-ethylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;1-[2-(9-benzylcarbazol-3-yl)-7-(9-methylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;1-[2,7-bis(9-benzylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;tris(iridium)

C259H228Ir3N12O6S6-6 — CID 158545015

IUPAChexakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-[2-(9-benzylcarbazol-3-yl)-7-(9-ethylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;1-[2-(9-benzylcarbazol-3-yl)-7-(9-methylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;1-[2,7-bis(9-benzylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;tris(iridium)
SMILESCCCCCCCCC1(CC(O)CC(C)O)c2cc(-c3ccc4c(c3)c3ccccc3n4C)ccc2-c2ccc(-c3ccc4c(c3)c3ccccc3n4Cc3ccccc3)cc21.CCCCCCCCC1(CC(O)CC(C)O)c2cc(-c3ccc4c(c3)c3ccccc3n4CC)ccc2-c2ccc(-c3ccc4c(c3)c3ccccc3n4Cc3ccccc3)cc21.CCCCCCCCC1(CC(O)CC(C)O)c2cc(-c3ccc4c(c3)c3ccccc3n4Cc3ccccc3)ccc2-c2ccc(-c3ccc4c(c3)c3ccccc3n4Cc3ccccc3)cc21.[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C64H62N2O2.C59H60N2O2.C58H58N2O2.6C13H8NS.3Ir/c1-3-4-5-6-7-18-35-64(41-51(68)36-44(2)67)58-39-49(47-29-33-62-56(37-47)54-23-14-16-25-60(54)65(62)42-45-19-10-8-11-20-45)27-31-52(58)53-32-28-50(40-59(53)64)48-30-34-63-57(38-48)55-24-15-17-26-61(55)66(63)43-46-21-12-9-13-22-46;1-4-6-7-8-9-17-32-59(38-46(63)33-40(3)62)53-36-44(42-26-30-57-51(34-42)49-20-13-15-22-55(49)60(57)5-2)24-28-47(53)48-29-25-45(37-54(48)59)43-27-31-58-52(35-43)50-21-14-16-23-56(50)61(58)39-41-18-11-10-12-19-41;1-4-5-6-7-8-16-31-58(37-45(62)32-39(2)61)52-35-43(41-25-29-55-50(33-41)48-19-12-14-21-54(48)59(55)3)23-27-46(52)47-28-24-44(36-53(47)58)42-26-30-57-51(34-42)49-20-13-15-22-56(49)60(57)38-40-17-10-9-11-18-40;6*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;;;/h8-17,19-34,37-40,44,51,67-68H,3-7,18,35-36,41-43H2,1-2H3;10-16,18-31,34-37,40,46,62-63H,4-9,17,32-33,38-39H2,1-3H3;9-15,17-30,33-36,39,45,61-62H,4-8,16,31-32,37-38H2,1-3H3;6*1-8H;;;/q;;;6*-1;;;
InChIKeyZLRFEXGHMQWTKP-UHFFFAOYSA-N
MW4373.80 g/mol
LogP67.65
Rot. Bonds54

About hexakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-[2-(9-benzylcarbazol-3-yl)-7-(9-ethylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;1-[2-(9-benzylcarbazol-3-yl)-7-(9-methylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;1-[2,7-bis(9-benzylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;tris(iridium)

hexakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-[2-(9-benzylcarbazol-3-yl)-7-(9-ethylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;1-[2-(9-benzylcarbazol-3-yl)-7-(9-methylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;1-[2,7-bis(9-benzylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;tris(iridium) (PubChem CID 158545015) has the molecular formula C259H228Ir3N12O6S6-6 and a molecular weight of 4373.80 g/mol. Its IUPAC name is hexakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-[2-(9-benzylcarbazol-3-yl)-7-(9-ethylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;1-[2-(9-benzylcarbazol-3-yl)-7-(9-methylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;1-[2,7-bis(9-benzylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;tris(iridium).

Molecular Properties

Compound Namehexakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-[2-(9-benzylcarbazol-3-yl)-7-(9-ethylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;1-[2-(9-benzylcarbazol-3-yl)-7-(9-methylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;1-[2,7-bis(9-benzylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;tris(iridium)
PubChem CID158545015
Molecular FormulaC259H228Ir3N12O6S6-6
Molecular Weight4373.80 g/mol
Exact Mass4372.51
IUPAC Namehexakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-[2-(9-benzylcarbazol-3-yl)-7-(9-ethylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;1-[2-(9-benzylcarbazol-3-yl)-7-(9-methylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;1-[2,7-bis(9-benzylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;tris(iridium)
SMILESCCCCCCCCC1(CC(O)CC(C)O)c2cc(-c3ccc4c(c3)c3ccccc3n4C)ccc2-c2ccc(-c3ccc4c(c3)c3ccccc3n4Cc3ccccc3)cc21.CCCCCCCCC1(CC(O)CC(C)O)c2cc(-c3ccc4c(c3)c3ccccc3n4CC)ccc2-c2ccc(-c3ccc4c(c3)c3ccccc3n4Cc3ccccc3)cc21.CCCCCCCCC1(CC(O)CC(C)O)c2cc(-c3ccc4c(c3)c3ccccc3n4Cc3ccccc3)ccc2-c2ccc(-c3ccc4c(c3)c3ccccc3n4Cc3ccccc3)cc21.[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C64H62N2O2.C59H60N2O2.C58H58N2O2.6C13H8NS.3Ir/c1-3-4-5-6-7-18-35-64(41-51(68)36-44(2)67)58-39-49(47-29-33-62-56(37-47)54-23-14-16-25-60(54)65(62)42-45-19-10-8-11-20-45)27-31-52(58)53-32-28-50(40-59(53)64)48-30-34-63-57(38-48)55-24-15-17-26-61(55)66(63)43-46-21-12-9-13-22-46;1-4-6-7-8-9-17-32-59(38-46(63)33-40(3)62)53-36-44(42-26-30-57-51(34-42)49-20-13-15-22-55(49)60(57)5-2)24-28-47(53)48-29-25-45(37-54(48)59)43-27-31-58-52(35-43)50-21-14-16-23-56(50)61(58)39-41-18-11-10-12-19-41;1-4-5-6-7-8-16-31-58(37-45(62)32-39(2)61)52-35-43(41-25-29-55-50(33-41)48-19-12-14-21-54(48)59(55)3)23-27-46(52)47-28-24-44(36-53(47)58)42-26-30-57-51(34-42)49-20-13-15-22-56(49)60(57)38-40-17-10-9-11-18-40;6*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;;;/h8-17,19-34,37-40,44,51,67-68H,3-7,18,35-36,41-43H2,1-2H3;10-16,18-31,34-37,40,46,62-63H,4-9,17,32-33,38-39H2,1-3H3;9-15,17-30,33-36,39,45,61-62H,4-8,16,31-32,37-38H2,1-3H3;6*1-8H;;;/q;;;6*-1;;;
InChIKeyZLRFEXGHMQWTKP-UHFFFAOYSA-N
XLogP67.65
TPSA228.30 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds54
Heavy Atoms286
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004373.80
LogP ≤ 567.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze hexakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-[2-(9-benzylcarbazol-3-yl)-7-(9-ethylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;1-[2-(9-benzylcarbazol-3-yl)-7-(9-methylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;1-[2,7-bis(9-benzylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;tris(iridium) with MolForge

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Related Compounds

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;bis(iridium);2-phenylpyridine
CID 58713541
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[9,9-bis(10-carbazol-9-yldecyl)-7-methylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;iridium
CID 58713547
tris(7,7-bis(4-methoxybutyl)-5-(3-pyridin-2-ylbenzene-4-id-1-yl)indeno[2,1-b]carbazole);tris(7,7-dihexyl-5-(3-pyridin-2-ylbenzene-4-id-1-yl)indeno[2,1-b]carbazole);heptakis(iridium);5-(3-pyridin-2-ylbenzene-4-id-1-yl)-7H-indeno[2,1-b]carbazole
CID 157762279
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);bis(iridium);iridium(3+);bis(pentane-2,4-diol);tris(1-phenylisoquinoline);bis(2-phenylquinoline)
CID 158311746
tetrakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);N,N-bis(4-bromophenyl)-4-phenylaniline;1-bromo-2-(2-bromophenyl)benzene;1-bromo-3-(3-bromophenyl)benzene;bis(6-(2-bromo-7-methyl-9-octylfluoren-9-yl)hexane-2,4-diol);3,6-dibromo-9-ethylcarbazole;bis(iridium)
CID 160732593
tetrakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);N,N-bis(4-bromophenyl)-4-phenylaniline;1-bromo-2-(2-bromophenyl)benzene;1-bromo-3-(3-bromophenyl)benzene;6-(2-bromo-7-methyl-9-octylfluoren-9-yl)hexane-2,4-diol;1-(2-bromo-7-methyl-9-octylfluoren-9-yl)pentane-2,4-diol;3,6-dibromo-9-ethylcarbazole;bis(iridium)
CID 161160059
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-(3,4-dimethylbenzene-6-id-1-yl)isoquinoline;4,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyridine;3,5-dimethyl-2-phenylquinoline;4,6-dimethyl-2-phenylquinoline;hexakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetradecakis(iridium);1-(3-methylbenzene-6-id-1-yl)isoquinoline;3-methyl-2-phenylquinoline;1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;bis(2-phenylpyridine);2-phenylquinoline
CID 161863731
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);14-[2-[9,9-bis(10-carbazol-9-yldecyl)-7-methylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradec-3-ene-2,4-diol;1-bromo-4-tert-butylbenzene;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradec-3-ene-2,4-diol;bis(iridium)
CID 162267532
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[9,9-bis(10-carbazol-9-yldecyl)-7-methylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradec-3-ene-2,4-diol;iridium
CID 162290426

Frequently Asked Questions

What is the IUPAC name of hexakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-[2-(9-benzylcarbazol-3-yl)-7-(9-ethylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;1-[2-(9-benzylcarbazol-3-yl)-7-(9-methylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;1-[2,7-bis(9-benzylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;tris(iridium)?
The IUPAC name of hexakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-[2-(9-benzylcarbazol-3-yl)-7-(9-ethylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;1-[2-(9-benzylcarbazol-3-yl)-7-(9-methylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;1-[2,7-bis(9-benzylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;tris(iridium) (CID 158545015) is hexakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-[2-(9-benzylcarbazol-3-yl)-7-(9-ethylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;1-[2-(9-benzylcarbazol-3-yl)-7-(9-methylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;1-[2,7-bis(9-benzylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;tris(iridium).
What is the SMILES notation for hexakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-[2-(9-benzylcarbazol-3-yl)-7-(9-ethylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;1-[2-(9-benzylcarbazol-3-yl)-7-(9-methylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;1-[2,7-bis(9-benzylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;tris(iridium)?
The canonical SMILES for hexakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-[2-(9-benzylcarbazol-3-yl)-7-(9-ethylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;1-[2-(9-benzylcarbazol-3-yl)-7-(9-methylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;1-[2,7-bis(9-benzylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;tris(iridium) is CCCCCCCCC1(CC(O)CC(C)O)c2cc(-c3ccc4c(c3)c3ccccc3n4C)ccc2-c2ccc(-c3ccc4c(c3)c3ccccc3n4Cc3ccccc3)cc21.CCCCCCCCC1(CC(O)CC(C)O)c2cc(-c3ccc4c(c3)c3ccccc3n4CC)ccc2-c2ccc(-c3ccc4c(c3)c3ccccc3n4Cc3ccccc3)cc21.CCCCCCCCC1(CC(O)CC(C)O)c2cc(-c3ccc4c(c3)c3ccccc3n4Cc3ccccc3)ccc2-c2ccc(-c3ccc4c(c3)c3ccccc3n4Cc3ccccc3)cc21.[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.
What is the InChIKey of hexakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-[2-(9-benzylcarbazol-3-yl)-7-(9-ethylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;1-[2-(9-benzylcarbazol-3-yl)-7-(9-methylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;1-[2,7-bis(9-benzylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;tris(iridium)?
The InChIKey is ZLRFEXGHMQWTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H62N2O2.C59H60N2O2.C58H58N2O2.6C13H8NS.3Ir/c1-3-4-5-6-7-18-35-64(41-51(68)36-44(2)67)58-39-49(47-29-33-62-56(37-47)54-23-14-16-25-60(54)65(62)42-45-19-10-8-11-20-45)27-31-52(58)53-32-28-50(40-59(53)64)48-30-34-63-57(38-48)55-24-15-17-26-61(55)66(63)43-46-21-12-9-13-22-46;1-4-6-7-8-9-17-32-59(38-46(63)33-40(3)62)53-36-44(42-26-30-57-51(34-42)49-20-13-15-22-55(49)60(57)5-2)24-28-47(53)48-29-25-45(37-54(48)59)43-27-31-58-52(35-43)50-21-14-16-23-56(50)61(58)39-41-18-11-10-12-19-41;1-4-5-6-7-8-16-31-58(37-45(62)32-39(2)61)52-35-43(41-25-29-55-50(33-41)48-19-12-14-21-54(48)59(55)3)23-27-46(52)47-28-24-44(36-53(47)58)42-26-30-57-51(34-42)49-20-13-15-22-56(49)60(57)38-40-17-10-9-11-18-40;6*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;;;/h8-17,19-34,37-40,44,51,67-68H,3-7,18,35-36,41-43H2,1-2H3;10-16,18-31,34-37,40,46,62-63H,4-9,17,32-33,38-39H2,1-3H3;9-15,17-30,33-36,39,45,61-62H,4-8,16,31-32,37-38H2,1-3H3;6*1-8H;;;/q;;;6*-1;;;.
What are the key properties of hexakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-[2-(9-benzylcarbazol-3-yl)-7-(9-ethylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;1-[2-(9-benzylcarbazol-3-yl)-7-(9-methylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;1-[2,7-bis(9-benzylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;tris(iridium)?
hexakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-[2-(9-benzylcarbazol-3-yl)-7-(9-ethylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;1-[2-(9-benzylcarbazol-3-yl)-7-(9-methylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;1-[2,7-bis(9-benzylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;tris(iridium) has a molecular weight of 4373.80 g/mol, XLogP of 67.65, 54 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-[2-(9-benzylcarbazol-3-yl)-7-(9-ethylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;1-[2-(9-benzylcarbazol-3-yl)-7-(9-methylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;1-[2,7-bis(9-benzylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol;tris(iridium) is sourced from PubChem (CID 158545015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).