6-(4-hydroxyphenyl)hexane-2,4-diol;iridium;2-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)benzene-2-id-1-yl]pyridine

C34H32IrN2O3-2 — CID 59342981

IUPAC6-(4-hydroxyphenyl)hexane-2,4-diol;iridium;2-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)benzene-2-id-1-yl]pyridine
SMILESCC(O)CC(O)CCc1ccc(O)cc1.[Ir].[c-]1c(-c2[c-]c(-c3ccccn3)ccc2)cccc1-c1ccccn1
InChIInChI=1S/C22H14N2.C12H18O3.Ir/c1-3-13-23-21(11-1)19-9-5-7-17(15-19)18-8-6-10-20(16-18)22-12-2-4-14-24-22;1-9(13)8-12(15)7-4-10-2-5-11(14)6-3-10;/h1-14H;2-3,5-6,9,12-15H,4,7-8H2,1H3;/q-2;;
InChIKeyDKCDZTZMRJEOQE-UHFFFAOYSA-N
MW708.86 g/mol
LogP6.53
Rot. Bonds8

About 6-(4-hydroxyphenyl)hexane-2,4-diol;iridium;2-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)benzene-2-id-1-yl]pyridine

6-(4-hydroxyphenyl)hexane-2,4-diol;iridium;2-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)benzene-2-id-1-yl]pyridine (PubChem CID 59342981) has the molecular formula C34H32IrN2O3-2 and a molecular weight of 708.86 g/mol. Its IUPAC name is 6-(4-hydroxyphenyl)hexane-2,4-diol;iridium;2-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)benzene-2-id-1-yl]pyridine.

Molecular Properties

Compound Name6-(4-hydroxyphenyl)hexane-2,4-diol;iridium;2-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)benzene-2-id-1-yl]pyridine
PubChem CID59342981
Molecular FormulaC34H32IrN2O3-2
Molecular Weight708.86 g/mol
Exact Mass709.21
IUPAC Name6-(4-hydroxyphenyl)hexane-2,4-diol;iridium;2-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)benzene-2-id-1-yl]pyridine
SMILESCC(O)CC(O)CCc1ccc(O)cc1.[Ir].[c-]1c(-c2[c-]c(-c3ccccn3)ccc2)cccc1-c1ccccn1
InChIInChI=1S/C22H14N2.C12H18O3.Ir/c1-3-13-23-21(11-1)19-9-5-7-17(15-19)18-8-6-10-20(16-18)22-12-2-4-14-24-22;1-9(13)8-12(15)7-4-10-2-5-11(14)6-3-10;/h1-14H;2-3,5-6,9,12-15H,4,7-8H2,1H3;/q-2;;
InChIKeyDKCDZTZMRJEOQE-UHFFFAOYSA-N
XLogP6.53
TPSA86.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.86
LogP ≤ 56.53
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 159258322
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
Phenol;platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
CID 21024827
4-[(2R)-2-[bis(2-hydroxy-2-pyridin-2-ylethyl)amino]propyl]phenol
CID 22841289
2-Phenylphenol;platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
CID 57539638
6-[4-(Hydroxymethyl)phenyl]hexane-2,4-diol;iridium;bis(2-phenylpyridine)
CID 57610406
Platinum;2-[[3-(6-pyridin-2-yl-2-pyridinyl)benzene-2-id-1-yl]methyl]phenol
CID 57806493
Bis(iridium);phenol;bis(2-phenylpyridine)
CID 58163256
Iridium;1-phenylbutane-1,3-diol;bis(2-phenylpyridine)
CID 58184636
Iridium;9-methyl-4-phenyl-9-[(6-phenyl-3-pyridinyl)methyl]-3,17-diazatricyclo[11.3.1.02,7]heptadeca-1(16),2(7),3,5,13(17),14-hexaene;phenol
CID 58203020
6-(4-Ethylphenyl)hexane-2,4-diol;iridium;bis(2-phenylpyridine)
CID 58384091
5,6-Dihydro-1,10-phenanthroline;iridium;phenol;2-(3-phenylbenzene-2-id-1-yl)pyridine
CID 58616243

Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxyphenyl)hexane-2,4-diol;iridium;2-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)benzene-2-id-1-yl]pyridine?
The IUPAC name of 6-(4-hydroxyphenyl)hexane-2,4-diol;iridium;2-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)benzene-2-id-1-yl]pyridine (CID 59342981) is 6-(4-hydroxyphenyl)hexane-2,4-diol;iridium;2-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)benzene-2-id-1-yl]pyridine.
What is the SMILES notation for 6-(4-hydroxyphenyl)hexane-2,4-diol;iridium;2-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)benzene-2-id-1-yl]pyridine?
The canonical SMILES for 6-(4-hydroxyphenyl)hexane-2,4-diol;iridium;2-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)benzene-2-id-1-yl]pyridine is CC(O)CC(O)CCc1ccc(O)cc1.[Ir].[c-]1c(-c2[c-]c(-c3ccccn3)ccc2)cccc1-c1ccccn1.
What is the InChIKey of 6-(4-hydroxyphenyl)hexane-2,4-diol;iridium;2-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)benzene-2-id-1-yl]pyridine?
The InChIKey is DKCDZTZMRJEOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2.C12H18O3.Ir/c1-3-13-23-21(11-1)19-9-5-7-17(15-19)18-8-6-10-20(16-18)22-12-2-4-14-24-22;1-9(13)8-12(15)7-4-10-2-5-11(14)6-3-10;/h1-14H;2-3,5-6,9,12-15H,4,7-8H2,1H3;/q-2;;.
What are the key properties of 6-(4-hydroxyphenyl)hexane-2,4-diol;iridium;2-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)benzene-2-id-1-yl]pyridine?
6-(4-hydroxyphenyl)hexane-2,4-diol;iridium;2-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)benzene-2-id-1-yl]pyridine has a molecular weight of 708.86 g/mol, XLogP of 6.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxyphenyl)hexane-2,4-diol;iridium;2-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)benzene-2-id-1-yl]pyridine is sourced from PubChem (CID 59342981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).