bis(4-[(E)-2-[4-[4-(9-ethenoxynonoxy)phenyl]phenyl]ethenyl]-2-phenylpyridine);iridium;pentane-2,4-diol

C77H88IrN2O6-2 — CID 153309680

IUPACbis(4-[(E)-2-[4-[4-(9-ethenoxynonoxy)phenyl]phenyl]ethenyl]-2-phenylpyridine);iridium;pentane-2,4-diol
SMILESC=COCCCCCCCCCOc1ccc(-c2ccc(/C=C/c3ccnc(-c4[c-]cccc4)c3)cc2)cc1.C=COCCCCCCCCCOc1ccc(-c2ccc(/C=C/c3ccnc(-c4[c-]cccc4)c3)cc2)cc1.CC(O)CC(C)O.[Ir]
InChIInChI=1S/2C36H38NO2.C5H12O2.Ir/c2*1-2-38-27-11-6-4-3-5-7-12-28-39-35-23-21-33(22-24-35)32-19-17-30(18-20-32)15-16-31-25-26-37-36(29-31)34-13-9-8-10-14-34;1-4(6)3-5(2)7;/h2*2,8-10,13,15-26,29H,1,3-7,11-12,27-28H2;4-7H,3H2,1-2H3;/q2*-1;;/b2*16-15+;;
InChIKeyGMPQHBQMYVEIKU-BASFFILQSA-N
MW1329.78 g/mol
LogP19.45
Rot. Bonds34

About bis(4-[(E)-2-[4-[4-(9-ethenoxynonoxy)phenyl]phenyl]ethenyl]-2-phenylpyridine);iridium;pentane-2,4-diol

bis(4-[(E)-2-[4-[4-(9-ethenoxynonoxy)phenyl]phenyl]ethenyl]-2-phenylpyridine);iridium;pentane-2,4-diol (PubChem CID 153309680) has the molecular formula C77H88IrN2O6-2 and a molecular weight of 1329.78 g/mol. Its IUPAC name is bis(4-[(E)-2-[4-[4-(9-ethenoxynonoxy)phenyl]phenyl]ethenyl]-2-phenylpyridine);iridium;pentane-2,4-diol.

Molecular Properties

Compound Namebis(4-[(E)-2-[4-[4-(9-ethenoxynonoxy)phenyl]phenyl]ethenyl]-2-phenylpyridine);iridium;pentane-2,4-diol
PubChem CID153309680
Molecular FormulaC77H88IrN2O6-2
Molecular Weight1329.78 g/mol
Exact Mass1329.63
IUPAC Namebis(4-[(E)-2-[4-[4-(9-ethenoxynonoxy)phenyl]phenyl]ethenyl]-2-phenylpyridine);iridium;pentane-2,4-diol
SMILESC=COCCCCCCCCCOc1ccc(-c2ccc(/C=C/c3ccnc(-c4[c-]cccc4)c3)cc2)cc1.C=COCCCCCCCCCOc1ccc(-c2ccc(/C=C/c3ccnc(-c4[c-]cccc4)c3)cc2)cc1.CC(O)CC(C)O.[Ir]
InChIInChI=1S/2C36H38NO2.C5H12O2.Ir/c2*1-2-38-27-11-6-4-3-5-7-12-28-39-35-23-21-33(22-24-35)32-19-17-30(18-20-32)15-16-31-25-26-37-36(29-31)34-13-9-8-10-14-34;1-4(6)3-5(2)7;/h2*2,8-10,13,15-26,29H,1,3-7,11-12,27-28H2;4-7H,3H2,1-2H3;/q2*-1;;/b2*16-15+;;
InChIKeyGMPQHBQMYVEIKU-BASFFILQSA-N
XLogP19.45
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001329.78
LogP ≤ 519.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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CID 44215411
1-Hexanol, 6-(4-[2,2':6',2''-terpyridin]-4'-ylphenoxy)-
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1-[3-[1,1-Bis(4-methoxyphenyl)but-1-en-2-yl]indol-1-yl]-3-pyrrolidin-1-ylpropan-2-ol
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CID 2911403
2-(4-Ethoxyphenyl)-1-methyl-5,6-dihydrodipyrrolo[1,2-a:2',1'-c]pyrazine
CID 768482
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CID 58383491
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CID 58401771
1-[4-[4-[(E)-2-[5-(4-but-3-enoxy-2-fluorophenyl)-2-pyridinyl]ethenyl]-2,3-difluorophenyl]phenyl]butan-1-ol
CID 68388291
1-[5-[4-[2-[4-(4-But-3-enoxy-3-fluorophenyl)phenyl]ethyl]-2,3-difluorophenyl]-2-pyridinyl]butan-1-ol
CID 68388884
1-[5-[4-[2-[4-(2,3-Difluoro-4-pent-4-enoxyphenyl)phenyl]ethyl]-2,3-difluorophenyl]-2-pyridinyl]butan-1-ol
CID 68389612
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Frequently Asked Questions

What is the IUPAC name of bis(4-[(E)-2-[4-[4-(9-ethenoxynonoxy)phenyl]phenyl]ethenyl]-2-phenylpyridine);iridium;pentane-2,4-diol?
The IUPAC name of bis(4-[(E)-2-[4-[4-(9-ethenoxynonoxy)phenyl]phenyl]ethenyl]-2-phenylpyridine);iridium;pentane-2,4-diol (CID 153309680) is bis(4-[(E)-2-[4-[4-(9-ethenoxynonoxy)phenyl]phenyl]ethenyl]-2-phenylpyridine);iridium;pentane-2,4-diol.
What is the SMILES notation for bis(4-[(E)-2-[4-[4-(9-ethenoxynonoxy)phenyl]phenyl]ethenyl]-2-phenylpyridine);iridium;pentane-2,4-diol?
The canonical SMILES for bis(4-[(E)-2-[4-[4-(9-ethenoxynonoxy)phenyl]phenyl]ethenyl]-2-phenylpyridine);iridium;pentane-2,4-diol is C=COCCCCCCCCCOc1ccc(-c2ccc(/C=C/c3ccnc(-c4[c-]cccc4)c3)cc2)cc1.C=COCCCCCCCCCOc1ccc(-c2ccc(/C=C/c3ccnc(-c4[c-]cccc4)c3)cc2)cc1.CC(O)CC(C)O.[Ir].
What is the InChIKey of bis(4-[(E)-2-[4-[4-(9-ethenoxynonoxy)phenyl]phenyl]ethenyl]-2-phenylpyridine);iridium;pentane-2,4-diol?
The InChIKey is GMPQHBQMYVEIKU-BASFFILQSA-N. The full InChI is InChI=1S/2C36H38NO2.C5H12O2.Ir/c2*1-2-38-27-11-6-4-3-5-7-12-28-39-35-23-21-33(22-24-35)32-19-17-30(18-20-32)15-16-31-25-26-37-36(29-31)34-13-9-8-10-14-34;1-4(6)3-5(2)7;/h2*2,8-10,13,15-26,29H,1,3-7,11-12,27-28H2;4-7H,3H2,1-2H3;/q2*-1;;/b2*16-15+;;.
What are the key properties of bis(4-[(E)-2-[4-[4-(9-ethenoxynonoxy)phenyl]phenyl]ethenyl]-2-phenylpyridine);iridium;pentane-2,4-diol?
bis(4-[(E)-2-[4-[4-(9-ethenoxynonoxy)phenyl]phenyl]ethenyl]-2-phenylpyridine);iridium;pentane-2,4-diol has a molecular weight of 1329.78 g/mol, XLogP of 19.45, 34 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[(E)-2-[4-[4-(9-ethenoxynonoxy)phenyl]phenyl]ethenyl]-2-phenylpyridine);iridium;pentane-2,4-diol is sourced from PubChem (CID 153309680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).