bis(iridium(3+));2-[4-[2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-methyl-2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]benzene-6-id-1-yl]pyridine;bis(2-phenylpyridine);bis(2-(2H-thiophen-2-id-3-yl)pyridine)

C134H134Ir2N6S2 — CID 58904129

IUPACbis(iridium(3+));2-[4-[2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-methyl-2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]benzene-6-id-1-yl]pyridine;bis(2-phenylpyridine);bis(2-(2H-thiophen-2-id-3-yl)pyridine)
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc(C)cc6-c6c[c-]c(-c7ccccn7)cc6)ccc4-5)cc3-c3c[c-]c(-c4ccccn4)cc3)cc21.[Ir+3].[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1sccc1-c1ccccn1.[c-]1sccc1-c1ccccn1
InChIInChI=1S/C94H106N2.2C11H8N.2C9H6NS.2Ir/c1-7-11-15-19-23-29-57-93(58-30-24-20-16-12-8-2)87-64-70(6)38-52-81(87)83-55-50-78(68-89(83)93)80-53-47-75(65-86(80)72-41-45-74(46-42-72)92-36-28-34-62-96-92)76-48-54-82-84-56-49-77(79-51-37-69(5)63-85(79)71-39-43-73(44-40-71)91-35-27-33-61-95-91)67-90(84)94(88(82)66-76,59-31-25-21-17-13-9-3)60-32-26-22-18-14-10-4;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-2-5-10-9(3-1)8-4-6-11-7-8;;/h27-28,33-43,45,47-56,61-68H,7-26,29-32,57-60H2,1-6H3;2*1-6,8-9H;2*1-6H;;/q-2;4*-1;2*+3
InChIKeyOWONYJAVXMLLDW-UHFFFAOYSA-N
MW2277.16 g/mol
LogP38.21
Rot. Bonds39

About bis(iridium(3+));2-[4-[2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-methyl-2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]benzene-6-id-1-yl]pyridine;bis(2-phenylpyridine);bis(2-(2H-thiophen-2-id-3-yl)pyridine)

bis(iridium(3+));2-[4-[2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-methyl-2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]benzene-6-id-1-yl]pyridine;bis(2-phenylpyridine);bis(2-(2H-thiophen-2-id-3-yl)pyridine) (PubChem CID 58904129) has the molecular formula C134H134Ir2N6S2 and a molecular weight of 2277.16 g/mol. Its IUPAC name is bis(iridium(3+));2-[4-[2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-methyl-2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]benzene-6-id-1-yl]pyridine;bis(2-phenylpyridine);bis(2-(2H-thiophen-2-id-3-yl)pyridine).

Molecular Properties

Compound Namebis(iridium(3+));2-[4-[2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-methyl-2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]benzene-6-id-1-yl]pyridine;bis(2-phenylpyridine);bis(2-(2H-thiophen-2-id-3-yl)pyridine)
PubChem CID58904129
Molecular FormulaC134H134Ir2N6S2
Molecular Weight2277.16 g/mol
Exact Mass2276.94
IUPAC Namebis(iridium(3+));2-[4-[2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-methyl-2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]benzene-6-id-1-yl]pyridine;bis(2-phenylpyridine);bis(2-(2H-thiophen-2-id-3-yl)pyridine)
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc(C)cc6-c6c[c-]c(-c7ccccn7)cc6)ccc4-5)cc3-c3c[c-]c(-c4ccccn4)cc3)cc21.[Ir+3].[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1sccc1-c1ccccn1.[c-]1sccc1-c1ccccn1
InChIInChI=1S/C94H106N2.2C11H8N.2C9H6NS.2Ir/c1-7-11-15-19-23-29-57-93(58-30-24-20-16-12-8-2)87-64-70(6)38-52-81(87)83-55-50-78(68-89(83)93)80-53-47-75(65-86(80)72-41-45-74(46-42-72)92-36-28-34-62-96-92)76-48-54-82-84-56-49-77(79-51-37-69(5)63-85(79)71-39-43-73(44-40-71)91-35-27-33-61-95-91)67-90(84)94(88(82)66-76,59-31-25-21-17-13-9-3)60-32-26-22-18-14-10-4;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-2-5-10-9(3-1)8-4-6-11-7-8;;/h27-28,33-43,45,47-56,61-68H,7-26,29-32,57-60H2,1-6H3;2*1-6,8-9H;2*1-6H;;/q-2;4*-1;2*+3
InChIKeyOWONYJAVXMLLDW-UHFFFAOYSA-N
XLogP38.21
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms144
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002277.16
LogP ≤ 538.21
H-Bond Donors ≤ 50
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'}

Analyze bis(iridium(3+));2-[4-[2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-methyl-2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]benzene-6-id-1-yl]pyridine;bis(2-phenylpyridine);bis(2-(2H-thiophen-2-id-3-yl)pyridine) with MolForge

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Related Compounds

azane;iridium;2-(7-methyl-9,9-dioctylfluoren-2-yl)-4-[7-(4-methyl-2-pyridinyl)-9,9-dioctyl-6H-fluoren-6-id-2-yl]pyridine;bis(2-phenylpyridine)
CID 59254104
14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine
CID 58713545
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradec-11-enyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradec-3-ene-2,4-diol;bis(iridium);2-phenylpyridine
CID 162290466
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
4-[4-[7-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-9,9-diheptylfluoren-2-yl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 89022451
carbanide;bis(iridium);bis(2-phenylpyridine);2,7,9,9-tetramethylfluorene
CID 162045082
2-[3-(2,5-diphenylphenyl)-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-7-[3-[2-(3-methylphenyl)phenyl]phenyl]-9,9-dioctylfluorene
CID 140686916
2-[3-(2,5-diphenylphenyl)-5-[3-[2-(3-methylphenyl)phenyl]phenyl]phenyl]-7-methyl-9,9-dioctylfluorene
CID 123179405
9,9-didecyl-7-methyl-2H-fluoren-2-ide;yttrium
CID 58594781
5-methyl-2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]pyridine
CID 58904109
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308

Frequently Asked Questions

What is the IUPAC name of bis(iridium(3+));2-[4-[2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-methyl-2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]benzene-6-id-1-yl]pyridine;bis(2-phenylpyridine);bis(2-(2H-thiophen-2-id-3-yl)pyridine)?
The IUPAC name of bis(iridium(3+));2-[4-[2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-methyl-2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]benzene-6-id-1-yl]pyridine;bis(2-phenylpyridine);bis(2-(2H-thiophen-2-id-3-yl)pyridine) (CID 58904129) is bis(iridium(3+));2-[4-[2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-methyl-2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]benzene-6-id-1-yl]pyridine;bis(2-phenylpyridine);bis(2-(2H-thiophen-2-id-3-yl)pyridine).
What is the SMILES notation for bis(iridium(3+));2-[4-[2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-methyl-2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]benzene-6-id-1-yl]pyridine;bis(2-phenylpyridine);bis(2-(2H-thiophen-2-id-3-yl)pyridine)?
The canonical SMILES for bis(iridium(3+));2-[4-[2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-methyl-2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]benzene-6-id-1-yl]pyridine;bis(2-phenylpyridine);bis(2-(2H-thiophen-2-id-3-yl)pyridine) is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc(C)cc6-c6c[c-]c(-c7ccccn7)cc6)ccc4-5)cc3-c3c[c-]c(-c4ccccn4)cc3)cc21.[Ir+3].[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1sccc1-c1ccccn1.[c-]1sccc1-c1ccccn1.
What is the InChIKey of bis(iridium(3+));2-[4-[2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-methyl-2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]benzene-6-id-1-yl]pyridine;bis(2-phenylpyridine);bis(2-(2H-thiophen-2-id-3-yl)pyridine)?
The InChIKey is OWONYJAVXMLLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H106N2.2C11H8N.2C9H6NS.2Ir/c1-7-11-15-19-23-29-57-93(58-30-24-20-16-12-8-2)87-64-70(6)38-52-81(87)83-55-50-78(68-89(83)93)80-53-47-75(65-86(80)72-41-45-74(46-42-72)92-36-28-34-62-96-92)76-48-54-82-84-56-49-77(79-51-37-69(5)63-85(79)71-39-43-73(44-40-71)91-35-27-33-61-95-91)67-90(84)94(88(82)66-76,59-31-25-21-17-13-9-3)60-32-26-22-18-14-10-4;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-2-5-10-9(3-1)8-4-6-11-7-8;;/h27-28,33-43,45,47-56,61-68H,7-26,29-32,57-60H2,1-6H3;2*1-6,8-9H;2*1-6H;;/q-2;4*-1;2*+3.
What are the key properties of bis(iridium(3+));2-[4-[2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-methyl-2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]benzene-6-id-1-yl]pyridine;bis(2-phenylpyridine);bis(2-(2H-thiophen-2-id-3-yl)pyridine)?
bis(iridium(3+));2-[4-[2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-methyl-2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]benzene-6-id-1-yl]pyridine;bis(2-phenylpyridine);bis(2-(2H-thiophen-2-id-3-yl)pyridine) has a molecular weight of 2277.16 g/mol, XLogP of 38.21, 39 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iridium(3+));2-[4-[2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-methyl-2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]benzene-6-id-1-yl]pyridine;bis(2-phenylpyridine);bis(2-(2H-thiophen-2-id-3-yl)pyridine) is sourced from PubChem (CID 58904129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).