(Z)-4-[4-[3-(2-ethylhexoxy)-4-[4-[(Z)-1-hydroxy-3-oxobut-1-enyl]phenyl]phenyl]phenyl]-4-hydroxybut-3-en-2-one;bis(iridium);bis(2-phenylpyridine)

C56H54Ir2N2O5-2 — CID 58636183

IUPAC(Z)-4-[4-[3-(2-ethylhexoxy)-4-[4-[(Z)-1-hydroxy-3-oxobut-1-enyl]phenyl]phenyl]phenyl]-4-hydroxybut-3-en-2-one;bis(iridium);bis(2-phenylpyridine)
SMILESCCCCC(CC)COc1cc(-c2ccc(/C(O)=C/C(C)=O)cc2)ccc1-c1ccc(/C(O)=C/C(C)=O)cc1.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C34H38O5.2C11H8N.2Ir/c1-5-7-8-25(6-2)22-39-34-21-30(26-9-13-28(14-10-26)32(37)19-23(3)35)17-18-31(34)27-11-15-29(16-12-27)33(38)20-24(4)36;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h9-21,25,37-38H,5-8,22H2,1-4H3;2*1-6,8-9H;;/q;2*-1;;/b32-19-,33-20-;;;;
InChIKeyMTECOPRCZUIUBJ-ACMVBHLFSA-N
MW1219.49 g/mol
LogP13.68
Rot. Bonds15

About (Z)-4-[4-[3-(2-ethylhexoxy)-4-[4-[(Z)-1-hydroxy-3-oxobut-1-enyl]phenyl]phenyl]phenyl]-4-hydroxybut-3-en-2-one;bis(iridium);bis(2-phenylpyridine)

(Z)-4-[4-[3-(2-ethylhexoxy)-4-[4-[(Z)-1-hydroxy-3-oxobut-1-enyl]phenyl]phenyl]phenyl]-4-hydroxybut-3-en-2-one;bis(iridium);bis(2-phenylpyridine) (PubChem CID 58636183) has the molecular formula C56H54Ir2N2O5-2 and a molecular weight of 1219.49 g/mol. Its IUPAC name is (Z)-4-[4-[3-(2-ethylhexoxy)-4-[4-[(Z)-1-hydroxy-3-oxobut-1-enyl]phenyl]phenyl]phenyl]-4-hydroxybut-3-en-2-one;bis(iridium);bis(2-phenylpyridine).

Molecular Properties

Compound Name(Z)-4-[4-[3-(2-ethylhexoxy)-4-[4-[(Z)-1-hydroxy-3-oxobut-1-enyl]phenyl]phenyl]phenyl]-4-hydroxybut-3-en-2-one;bis(iridium);bis(2-phenylpyridine)
PubChem CID58636183
Molecular FormulaC56H54Ir2N2O5-2
Molecular Weight1219.49 g/mol
Exact Mass1220.33
IUPAC Name(Z)-4-[4-[3-(2-ethylhexoxy)-4-[4-[(Z)-1-hydroxy-3-oxobut-1-enyl]phenyl]phenyl]phenyl]-4-hydroxybut-3-en-2-one;bis(iridium);bis(2-phenylpyridine)
SMILESCCCCC(CC)COc1cc(-c2ccc(/C(O)=C/C(C)=O)cc2)ccc1-c1ccc(/C(O)=C/C(C)=O)cc1.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C34H38O5.2C11H8N.2Ir/c1-5-7-8-25(6-2)22-39-34-21-30(26-9-13-28(14-10-26)32(37)19-23(3)35)17-18-31(34)27-11-15-29(16-12-27)33(38)20-24(4)36;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h9-21,25,37-38H,5-8,22H2,1-4H3;2*1-6,8-9H;;/q;2*-1;;/b32-19-,33-20-;;;;
InChIKeyMTECOPRCZUIUBJ-ACMVBHLFSA-N
XLogP13.68
TPSA109.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001219.49
LogP ≤ 513.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-[4-[3-(2-ethylhexoxy)-4-[4-[(Z)-1-hydroxy-3-oxobut-1-enyl]phenyl]phenyl]phenyl]-4-hydroxybut-3-en-2-one;bis(iridium);bis(2-phenylpyridine) with MolForge

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Related Compounds

5,6-bis(ethenyl)-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]-2H-pyridin-1-ide;5-but-3-enyl-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]pyridine;(Z)-1,4-dihydroxy-5-(4-phenylphenoxy)pent-3-en-2-one;iridium(3+)
CID 135991543
1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium;2-[(E)-[6-(2-methylpentan-3-yl)-3H-1-benzofuran-3-id-2-ylidene]methyl]pyridine
CID 154612367
2-(4,7-dimethyl-2H-dibenzofuran-2-id-3-yl)-4-phenyl-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine
CID 169301510
[(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-enylidene]oxidanium;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2-ethylhexoxy)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium
CID 177091851
copper;oxidanium;2-methoxy-6-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;(Z)-4-oxopent-2-en-2-olate;palladium(2+);2-pyridin-2-ylpyridine;perchlorate
CID 168349071
2-[4-[3,3-Bis(4-pyridin-2-ylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 10324652
2-[4-[2-Ethoxy-3,3-bis(4-pyridin-2-ylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 10370835
2-[(E)-2-[2-[4-[4-[2,5-bis[(E)-2-[3-(2-ethylhexoxy)phenyl]ethenyl]-4-methylphenyl]phenyl]phenyl]-5-[4-(4-methylphenyl)phenyl]-4-[(E)-2-pyridin-2-ylethenyl]phenyl]ethenyl]pyridine
CID 20640921
2-[4-[2-[Bis(4-pyridin-2-ylphenyl)methylidene]butoxy]-2-methylphenoxy]acetic acid
CID 21986767
(Z)-3-[[5-(4-tert-butyl-2,5-dihexoxyphenyl)-2-methylphenyl]methyl]-4-hydroxypent-3-en-2-one;iridium;bis(2-phenylpyridine)
CID 57596440
2-(2,4-dinaphthalen-1-yloxybenzene-6-id-1-yl)-4-naphthalen-1-yloxypyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 57872965
2-[3-[3,5-Bis(4-octan-3-ylphenyl)phenoxy]benzene-6-id-1-yl]pyridine;iridium
CID 57958292

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-[3-(2-ethylhexoxy)-4-[4-[(Z)-1-hydroxy-3-oxobut-1-enyl]phenyl]phenyl]phenyl]-4-hydroxybut-3-en-2-one;bis(iridium);bis(2-phenylpyridine)?
The IUPAC name of (Z)-4-[4-[3-(2-ethylhexoxy)-4-[4-[(Z)-1-hydroxy-3-oxobut-1-enyl]phenyl]phenyl]phenyl]-4-hydroxybut-3-en-2-one;bis(iridium);bis(2-phenylpyridine) (CID 58636183) is (Z)-4-[4-[3-(2-ethylhexoxy)-4-[4-[(Z)-1-hydroxy-3-oxobut-1-enyl]phenyl]phenyl]phenyl]-4-hydroxybut-3-en-2-one;bis(iridium);bis(2-phenylpyridine).
What is the SMILES notation for (Z)-4-[4-[3-(2-ethylhexoxy)-4-[4-[(Z)-1-hydroxy-3-oxobut-1-enyl]phenyl]phenyl]phenyl]-4-hydroxybut-3-en-2-one;bis(iridium);bis(2-phenylpyridine)?
The canonical SMILES for (Z)-4-[4-[3-(2-ethylhexoxy)-4-[4-[(Z)-1-hydroxy-3-oxobut-1-enyl]phenyl]phenyl]phenyl]-4-hydroxybut-3-en-2-one;bis(iridium);bis(2-phenylpyridine) is CCCCC(CC)COc1cc(-c2ccc(/C(O)=C/C(C)=O)cc2)ccc1-c1ccc(/C(O)=C/C(C)=O)cc1.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of (Z)-4-[4-[3-(2-ethylhexoxy)-4-[4-[(Z)-1-hydroxy-3-oxobut-1-enyl]phenyl]phenyl]phenyl]-4-hydroxybut-3-en-2-one;bis(iridium);bis(2-phenylpyridine)?
The InChIKey is MTECOPRCZUIUBJ-ACMVBHLFSA-N. The full InChI is InChI=1S/C34H38O5.2C11H8N.2Ir/c1-5-7-8-25(6-2)22-39-34-21-30(26-9-13-28(14-10-26)32(37)19-23(3)35)17-18-31(34)27-11-15-29(16-12-27)33(38)20-24(4)36;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h9-21,25,37-38H,5-8,22H2,1-4H3;2*1-6,8-9H;;/q;2*-1;;/b32-19-,33-20-;;;;.
What are the key properties of (Z)-4-[4-[3-(2-ethylhexoxy)-4-[4-[(Z)-1-hydroxy-3-oxobut-1-enyl]phenyl]phenyl]phenyl]-4-hydroxybut-3-en-2-one;bis(iridium);bis(2-phenylpyridine)?
(Z)-4-[4-[3-(2-ethylhexoxy)-4-[4-[(Z)-1-hydroxy-3-oxobut-1-enyl]phenyl]phenyl]phenyl]-4-hydroxybut-3-en-2-one;bis(iridium);bis(2-phenylpyridine) has a molecular weight of 1219.49 g/mol, XLogP of 13.68, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-[3-(2-ethylhexoxy)-4-[4-[(Z)-1-hydroxy-3-oxobut-1-enyl]phenyl]phenyl]phenyl]-4-hydroxybut-3-en-2-one;bis(iridium);bis(2-phenylpyridine) is sourced from PubChem (CID 58636183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).