[4-(3,5-dihydroxyhexyl)phenyl] 2-methylprop-2-enoate;iridium;bis(2-phenylpyridine)

C38H38IrN2O4-2 — CID 59748581

IUPAC[4-(3,5-dihydroxyhexyl)phenyl] 2-methylprop-2-enoate;iridium;bis(2-phenylpyridine)
SMILESC=C(C)C(=O)Oc1ccc(CCC(O)CC(C)O)cc1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C16H22O4.2C11H8N.Ir/c1-11(2)16(19)20-15-8-5-13(6-9-15)4-7-14(18)10-12(3)17;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-6,8-9,12,14,17-18H,1,4,7,10H2,2-3H3;2*1-6,8-9H;/q;2*-1;
InChIKeyRPUVRPFFCXPIBF-UHFFFAOYSA-N
MW778.95 g/mol
LogP7.33
Rot. Bonds9

About [4-(3,5-dihydroxyhexyl)phenyl] 2-methylprop-2-enoate;iridium;bis(2-phenylpyridine)

[4-(3,5-dihydroxyhexyl)phenyl] 2-methylprop-2-enoate;iridium;bis(2-phenylpyridine) (PubChem CID 59748581) has the molecular formula C38H38IrN2O4-2 and a molecular weight of 778.95 g/mol. Its IUPAC name is [4-(3,5-dihydroxyhexyl)phenyl] 2-methylprop-2-enoate;iridium;bis(2-phenylpyridine).

Molecular Properties

Compound Name[4-(3,5-dihydroxyhexyl)phenyl] 2-methylprop-2-enoate;iridium;bis(2-phenylpyridine)
PubChem CID59748581
Molecular FormulaC38H38IrN2O4-2
Molecular Weight778.95 g/mol
Exact Mass779.25
IUPAC Name[4-(3,5-dihydroxyhexyl)phenyl] 2-methylprop-2-enoate;iridium;bis(2-phenylpyridine)
SMILESC=C(C)C(=O)Oc1ccc(CCC(O)CC(C)O)cc1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C16H22O4.2C11H8N.Ir/c1-11(2)16(19)20-15-8-5-13(6-9-15)4-7-14(18)10-12(3)17;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-6,8-9,12,14,17-18H,1,4,7,10H2,2-3H3;2*1-6,8-9H;/q;2*-1;
InChIKeyRPUVRPFFCXPIBF-UHFFFAOYSA-N
XLogP7.33
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.95
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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(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)
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CID 59302104

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dihydroxyhexyl)phenyl] 2-methylprop-2-enoate;iridium;bis(2-phenylpyridine)?
The IUPAC name of [4-(3,5-dihydroxyhexyl)phenyl] 2-methylprop-2-enoate;iridium;bis(2-phenylpyridine) (CID 59748581) is [4-(3,5-dihydroxyhexyl)phenyl] 2-methylprop-2-enoate;iridium;bis(2-phenylpyridine).
What is the SMILES notation for [4-(3,5-dihydroxyhexyl)phenyl] 2-methylprop-2-enoate;iridium;bis(2-phenylpyridine)?
The canonical SMILES for [4-(3,5-dihydroxyhexyl)phenyl] 2-methylprop-2-enoate;iridium;bis(2-phenylpyridine) is C=C(C)C(=O)Oc1ccc(CCC(O)CC(C)O)cc1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of [4-(3,5-dihydroxyhexyl)phenyl] 2-methylprop-2-enoate;iridium;bis(2-phenylpyridine)?
The InChIKey is RPUVRPFFCXPIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4.2C11H8N.Ir/c1-11(2)16(19)20-15-8-5-13(6-9-15)4-7-14(18)10-12(3)17;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-6,8-9,12,14,17-18H,1,4,7,10H2,2-3H3;2*1-6,8-9H;/q;2*-1;.
What are the key properties of [4-(3,5-dihydroxyhexyl)phenyl] 2-methylprop-2-enoate;iridium;bis(2-phenylpyridine)?
[4-(3,5-dihydroxyhexyl)phenyl] 2-methylprop-2-enoate;iridium;bis(2-phenylpyridine) has a molecular weight of 778.95 g/mol, XLogP of 7.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dihydroxyhexyl)phenyl] 2-methylprop-2-enoate;iridium;bis(2-phenylpyridine) is sourced from PubChem (CID 59748581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).