bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(hexyliminomethyl)-4-[7-[3-(hexyliminomethyl)-4-hydroxyphenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenol;bis(iridium)

C81H78Ir2N4O2S2-2 — CID 135967426

IUPACbis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(hexyliminomethyl)-4-[7-[3-(hexyliminomethyl)-4-hydroxyphenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenol;bis(iridium)
SMILESC=C=C=C=C=C=C=CC1(CCCCCCCC)c2cc(-c3ccc(O)c(/C=N/CCCCCC)c3)ccc2-c2ccc(-c3ccc(O)c(/C=N/CCCCCC)c3)cc21.[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C55H62N2O2.2C13H8NS.2Ir/c1-5-9-13-17-19-21-33-55(34-22-20-18-14-10-6-2)51-39-45(43-27-31-53(58)47(37-43)41-56-35-23-15-11-7-3)25-29-49(51)50-30-26-46(40-52(50)55)44-28-32-54(59)48(38-44)42-57-36-24-16-12-8-4;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;;/h25-33,37-42,58-59H,1,6-8,10-12,14-16,18,20,22-24,34-36H2,2-4H3;2*1-8H;;/q;2*-1;;/b56-41+,57-42+;;;;
InChIKeyLWRAXKCMKAHIOF-OWLYGWQLSA-N
MW1588.11 g/mol
LogP22.09
Rot. Bonds24

About bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(hexyliminomethyl)-4-[7-[3-(hexyliminomethyl)-4-hydroxyphenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenol;bis(iridium)

bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(hexyliminomethyl)-4-[7-[3-(hexyliminomethyl)-4-hydroxyphenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenol;bis(iridium) (PubChem CID 135967426) has the molecular formula C81H78Ir2N4O2S2-2 and a molecular weight of 1588.11 g/mol. Its IUPAC name is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(hexyliminomethyl)-4-[7-[3-(hexyliminomethyl)-4-hydroxyphenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenol;bis(iridium).

Molecular Properties

Compound Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(hexyliminomethyl)-4-[7-[3-(hexyliminomethyl)-4-hydroxyphenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenol;bis(iridium)
PubChem CID135967426
Molecular FormulaC81H78Ir2N4O2S2-2
Molecular Weight1588.11 g/mol
Exact Mass1588.48
IUPAC Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(hexyliminomethyl)-4-[7-[3-(hexyliminomethyl)-4-hydroxyphenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenol;bis(iridium)
SMILESC=C=C=C=C=C=C=CC1(CCCCCCCC)c2cc(-c3ccc(O)c(/C=N/CCCCCC)c3)ccc2-c2ccc(-c3ccc(O)c(/C=N/CCCCCC)c3)cc21.[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C55H62N2O2.2C13H8NS.2Ir/c1-5-9-13-17-19-21-33-55(34-22-20-18-14-10-6-2)51-39-45(43-27-31-53(58)47(37-43)41-56-35-23-15-11-7-3)25-29-49(51)50-30-26-46(40-52(50)55)44-28-32-54(59)48(38-44)42-57-36-24-16-12-8-4;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;;/h25-33,37-42,58-59H,1,6-8,10-12,14-16,18,20,22-24,34-36H2,2-4H3;2*1-8H;;/q;2*-1;;/b56-41+,57-42+;;;;
InChIKeyLWRAXKCMKAHIOF-OWLYGWQLSA-N
XLogP22.09
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001588.11
LogP ≤ 522.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;9,9-bis(2-ethylhexyl)-2,7-dimethylfluorene;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium
CID 158938213
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);(Z)-4-hydroxy-4-[4-[7-[4-[(Z)-1-hydroxy-3-oxobut-1-enyl]phenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenyl]but-3-en-2-one;bis(iridium)
CID 58636188
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(4-hydroxyphenyl)hexane-2,4-diol;iridium
CID 59748580
Bis(2-(4-fluorobenzene-6-id-1-yl)pyridine);2-(hexyliminomethyl)-4-[7-[3-(hexyliminomethyl)-4-hydroxyphenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenol;bis(iridium)
CID 135967417
2-(hexyliminomethyl)-4-[7-[3-(hexyliminomethyl)-4-hydroxyphenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenol;bis(iridium);bis(2-(3H-thiophen-3-id-2-yl)pyridine)
CID 135967423
2-(Hexyliminomethyl)-4-[7-[3-(hexyliminomethyl)-4-hydroxyphenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenol;bis(iridium);bis(2-phenylpyridine)
CID 135967428
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-[[4-[2-[4-[(2-hydroxyphenyl)methylideneamino]cyclohexyl]propan-2-yl]cyclohexyl]iminomethyl]phenol;bis(iridium)
CID 136115846
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-[12-[(2-hydroxyphenyl)methylideneamino]dodecyliminomethyl]phenol;bis(iridium)
CID 136115850
2-[3,5-Ditert-butyl-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol
CID 136997057
2-[4-Tert-butyl-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol
CID 136997058
2-[4-(3,5-Ditert-butylphenyl)-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol
CID 137315085
2-[4-[3-Tert-butyl-5-(2-methylbutan-2-yl)phenyl]-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol
CID 144935375

Frequently Asked Questions

What is the IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(hexyliminomethyl)-4-[7-[3-(hexyliminomethyl)-4-hydroxyphenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenol;bis(iridium)?
The IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(hexyliminomethyl)-4-[7-[3-(hexyliminomethyl)-4-hydroxyphenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenol;bis(iridium) (CID 135967426) is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(hexyliminomethyl)-4-[7-[3-(hexyliminomethyl)-4-hydroxyphenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenol;bis(iridium).
What is the SMILES notation for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(hexyliminomethyl)-4-[7-[3-(hexyliminomethyl)-4-hydroxyphenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenol;bis(iridium)?
The canonical SMILES for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(hexyliminomethyl)-4-[7-[3-(hexyliminomethyl)-4-hydroxyphenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenol;bis(iridium) is C=C=C=C=C=C=C=CC1(CCCCCCCC)c2cc(-c3ccc(O)c(/C=N/CCCCCC)c3)ccc2-c2ccc(-c3ccc(O)c(/C=N/CCCCCC)c3)cc21.[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.
What is the InChIKey of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(hexyliminomethyl)-4-[7-[3-(hexyliminomethyl)-4-hydroxyphenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenol;bis(iridium)?
The InChIKey is LWRAXKCMKAHIOF-OWLYGWQLSA-N. The full InChI is InChI=1S/C55H62N2O2.2C13H8NS.2Ir/c1-5-9-13-17-19-21-33-55(34-22-20-18-14-10-6-2)51-39-45(43-27-31-53(58)47(37-43)41-56-35-23-15-11-7-3)25-29-49(51)50-30-26-46(40-52(50)55)44-28-32-54(59)48(38-44)42-57-36-24-16-12-8-4;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;;/h25-33,37-42,58-59H,1,6-8,10-12,14-16,18,20,22-24,34-36H2,2-4H3;2*1-8H;;/q;2*-1;;/b56-41+,57-42+;;;;.
What are the key properties of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(hexyliminomethyl)-4-[7-[3-(hexyliminomethyl)-4-hydroxyphenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenol;bis(iridium)?
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(hexyliminomethyl)-4-[7-[3-(hexyliminomethyl)-4-hydroxyphenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenol;bis(iridium) has a molecular weight of 1588.11 g/mol, XLogP of 22.09, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(hexyliminomethyl)-4-[7-[3-(hexyliminomethyl)-4-hydroxyphenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenol;bis(iridium) is sourced from PubChem (CID 135967426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).