3-[(4-hydroxyphenyl)methyl]pentane-2,4-diol;iridium;bis(2-phenylpyridine)

C34H34IrN2O3-2 — CID 59748546

IUPAC3-[(4-hydroxyphenyl)methyl]pentane-2,4-diol;iridium;bis(2-phenylpyridine)
SMILESCC(O)C(Cc1ccc(O)cc1)C(C)O.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C12H18O3.2C11H8N.Ir/c1-8(13)12(9(2)14)7-10-3-5-11(15)6-4-10;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-6,8-9,12-15H,7H2,1-2H3;2*1-6,8-9H;/q;2*-1;
InChIKeyXTSCKXMBEPOYKD-UHFFFAOYSA-N
MW710.87 g/mol
LogP6.41
Rot. Bonds6

About 3-[(4-hydroxyphenyl)methyl]pentane-2,4-diol;iridium;bis(2-phenylpyridine)

3-[(4-hydroxyphenyl)methyl]pentane-2,4-diol;iridium;bis(2-phenylpyridine) (PubChem CID 59748546) has the molecular formula C34H34IrN2O3-2 and a molecular weight of 710.87 g/mol. Its IUPAC name is 3-[(4-hydroxyphenyl)methyl]pentane-2,4-diol;iridium;bis(2-phenylpyridine).

Molecular Properties

Compound Name3-[(4-hydroxyphenyl)methyl]pentane-2,4-diol;iridium;bis(2-phenylpyridine)
PubChem CID59748546
Molecular FormulaC34H34IrN2O3-2
Molecular Weight710.87 g/mol
Exact Mass711.22
IUPAC Name3-[(4-hydroxyphenyl)methyl]pentane-2,4-diol;iridium;bis(2-phenylpyridine)
SMILESCC(O)C(Cc1ccc(O)cc1)C(C)O.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C12H18O3.2C11H8N.Ir/c1-8(13)12(9(2)14)7-10-3-5-11(15)6-4-10;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-6,8-9,12-15H,7H2,1-2H3;2*1-6,8-9H;/q;2*-1;
InChIKeyXTSCKXMBEPOYKD-UHFFFAOYSA-N
XLogP6.41
TPSA86.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.87
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 136086715
4-[6-(4-Hydroxyphenyl)-4-pyridin-2-yl-2-pyridinyl]phenol
CID 137091039
4-[2-[2-(4-Methyl-2-pyridinyl)-4-pyridinyl]ethenyl]phenol
CID 136659643
Fluoroform;tris(iridium);5-(2-methylphenyl)-2-phenylpyridine;2-(6-phenyl-3-pyridinyl)phenol;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine
CID 159258322
2-[2-(4-Hydroxyphenyl)ethyl]-6,7-bis(pyridin-2-ylmethylimino)benzo[de]isoquinoline-1,3-diol
CID 136490211
tricopper;[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium;tetrakis((Z)-4-oxopent-2-en-2-olate);4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenol
CID 139049074
bis(4-Adamantylphenoxy)-bis(2-pyridylmethoxy)-titanium
CID 139063996
(10) Ti(OPy)2(oPP)2
CID 139128838
Bis(2-tert-butylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+)
CID 139128839
(13) Ti(OPy)2(DIP)2
CID 139128841
4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;oxolane;platinum(2+);diphenoxide
CID 139135668
4-[6-[(E)-6-hydroxyhept-1-enyl]-3-pyridinyl]phenol
CID 19352647

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxyphenyl)methyl]pentane-2,4-diol;iridium;bis(2-phenylpyridine)?
The IUPAC name of 3-[(4-hydroxyphenyl)methyl]pentane-2,4-diol;iridium;bis(2-phenylpyridine) (CID 59748546) is 3-[(4-hydroxyphenyl)methyl]pentane-2,4-diol;iridium;bis(2-phenylpyridine).
What is the SMILES notation for 3-[(4-hydroxyphenyl)methyl]pentane-2,4-diol;iridium;bis(2-phenylpyridine)?
The canonical SMILES for 3-[(4-hydroxyphenyl)methyl]pentane-2,4-diol;iridium;bis(2-phenylpyridine) is CC(O)C(Cc1ccc(O)cc1)C(C)O.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 3-[(4-hydroxyphenyl)methyl]pentane-2,4-diol;iridium;bis(2-phenylpyridine)?
The InChIKey is XTSCKXMBEPOYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3.2C11H8N.Ir/c1-8(13)12(9(2)14)7-10-3-5-11(15)6-4-10;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-6,8-9,12-15H,7H2,1-2H3;2*1-6,8-9H;/q;2*-1;.
What are the key properties of 3-[(4-hydroxyphenyl)methyl]pentane-2,4-diol;iridium;bis(2-phenylpyridine)?
3-[(4-hydroxyphenyl)methyl]pentane-2,4-diol;iridium;bis(2-phenylpyridine) has a molecular weight of 710.87 g/mol, XLogP of 6.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxyphenyl)methyl]pentane-2,4-diol;iridium;bis(2-phenylpyridine) is sourced from PubChem (CID 59748546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).