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)

C92H110IrN5-3 — CID 59254104

IUPACazane;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)
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3cc(C)ccn3)[c-]cc2-c2ccc(-c3ccnc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(C)ccc4-5)c3)cc21.N.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C70H91N2.2C11H8N.Ir.H3N/c1-7-11-15-19-23-27-41-69(42-28-24-20-16-12-8-2)63-47-53(5)31-35-59(63)61-38-34-58(51-65(61)69)68-52-56(40-46-72-68)55-32-36-60-62-37-33-57(67-48-54(6)39-45-71-67)50-66(62)70(64(60)49-55,43-29-25-21-17-13-9-3)44-30-26-22-18-14-10-4;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h31-32,34-40,45-52H,7-30,41-44H2,1-6H3;2*1-6,8-9H;;1H3/q3*-1;;
InChIKeyBUIPQBNJCPKGGV-UHFFFAOYSA-N
MW1478.14 g/mol
LogP26.69
Rot. Bonds33

About 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)

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) (PubChem CID 59254104) has the molecular formula C92H110IrN5-3 and a molecular weight of 1478.14 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Nameazane;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)
PubChem CID59254104
Molecular FormulaC92H110IrN5-3
Molecular Weight1478.14 g/mol
Exact Mass1477.84
IUPAC Nameazane;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)
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3cc(C)ccn3)[c-]cc2-c2ccc(-c3ccnc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(C)ccc4-5)c3)cc21.N.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C70H91N2.2C11H8N.Ir.H3N/c1-7-11-15-19-23-27-41-69(42-28-24-20-16-12-8-2)63-47-53(5)31-35-59(63)61-38-34-58(51-65(61)69)68-52-56(40-46-72-68)55-32-36-60-62-37-33-57(67-48-54(6)39-45-71-67)50-66(62)70(64(60)49-55,43-29-25-21-17-13-9-3)44-30-26-22-18-14-10-4;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h31-32,34-40,45-52H,7-30,41-44H2,1-6H3;2*1-6,8-9H;;1H3/q3*-1;;
InChIKeyBUIPQBNJCPKGGV-UHFFFAOYSA-N
XLogP26.69
TPSA86.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001478.14
LogP ≤ 526.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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) with MolForge

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Related Compounds

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
14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine
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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
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-(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
CID 159558057
CID 159558057
iridium;4-(5-methyl-2-pyridinyl)-2-phenylpyridine;2-phenylpyridine
CID 166035043
2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-9,9-dioctylfluoren-2-yl]pyrimidine
CID 118345393
9,9-didecyl-7-methyl-2H-fluoren-2-ide;yttrium
CID 58594781
2-methyl-6-[6-[6-(7-methyl-9,9-dioctylfluoren-2-yl)-2-pyridinyl]-2-pyridinyl]pyridine
CID 58850538

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CCCCCCCCC1(CCCCCCCC)c2cc(-c3cc(C)ccn3)[c-]cc2-c2ccc(-c3ccnc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(C)ccc4-5)c3)cc21.N.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 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)?
The InChIKey is BUIPQBNJCPKGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H91N2.2C11H8N.Ir.H3N/c1-7-11-15-19-23-27-41-69(42-28-24-20-16-12-8-2)63-47-53(5)31-35-59(63)61-38-34-58(51-65(61)69)68-52-56(40-46-72-68)55-32-36-60-62-37-33-57(67-48-54(6)39-45-71-67)50-66(62)70(64(60)49-55,43-29-25-21-17-13-9-3)44-30-26-22-18-14-10-4;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h31-32,34-40,45-52H,7-30,41-44H2,1-6H3;2*1-6,8-9H;;1H3/q3*-1;;.
What are the key properties of 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)?
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) has a molecular weight of 1478.14 g/mol, XLogP of 26.69, 33 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 59254104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).