iridium;2-(4-pyridin-2-ylbenzene-5-id-1-yl)pyridine;2-pyridin-2-ylphenol

C27H20IrN3O- — CID 177296486

IUPACiridium;2-(4-pyridin-2-ylbenzene-5-id-1-yl)pyridine;2-pyridin-2-ylphenol
SMILESOc1ccccc1-c1ccccn1.[Ir].[c-]1cc(-c2ccccn2)ccc1-c1ccccn1
InChIInChI=1S/C16H11N2.C11H9NO.Ir/c1-3-11-17-15(5-1)13-7-9-14(10-8-13)16-6-2-4-12-18-16;13-11-7-2-1-5-9(11)10-6-3-4-8-12-10;/h1-9,11-12H;1-8,13H;/q-1;;
InChIKeyZBWOCTYYFHOLLY-UHFFFAOYSA-N
MW594.69 g/mol
LogP6.06
Rot. Bonds3

About iridium;2-(4-pyridin-2-ylbenzene-5-id-1-yl)pyridine;2-pyridin-2-ylphenol

iridium;2-(4-pyridin-2-ylbenzene-5-id-1-yl)pyridine;2-pyridin-2-ylphenol (PubChem CID 177296486) has the molecular formula C27H20IrN3O- and a molecular weight of 594.69 g/mol. Its IUPAC name is iridium;2-(4-pyridin-2-ylbenzene-5-id-1-yl)pyridine;2-pyridin-2-ylphenol.

Molecular Properties

Compound Nameiridium;2-(4-pyridin-2-ylbenzene-5-id-1-yl)pyridine;2-pyridin-2-ylphenol
PubChem CID177296486
Molecular FormulaC27H20IrN3O-
Molecular Weight594.69 g/mol
Exact Mass595.12
IUPAC Nameiridium;2-(4-pyridin-2-ylbenzene-5-id-1-yl)pyridine;2-pyridin-2-ylphenol
SMILESOc1ccccc1-c1ccccn1.[Ir].[c-]1cc(-c2ccccn2)ccc1-c1ccccn1
InChIInChI=1S/C16H11N2.C11H9NO.Ir/c1-3-11-17-15(5-1)13-7-9-14(10-8-13)16-6-2-4-12-18-16;13-11-7-2-1-5-9(11)10-6-3-4-8-12-10;/h1-9,11-12H;1-8,13H;/q-1;;
InChIKeyZBWOCTYYFHOLLY-UHFFFAOYSA-N
XLogP6.06
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

NoName_714
CID 135489221
3-[(7R,8R,9aR)-7,8-dimethyl-2-(quinolin-4-ylmethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
CID 16094382
3-[(7R,8R,9aR)-7,8-dimethyl-2-(pyridin-2-ylmethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
CID 16094383
3-(4-Phenyl-6-pyridin-4-yl-2-pyridinyl)phenol
CID 46861757
3-(2-Phenyl-6-pyridin-4-yl-4-pyridinyl)phenol
CID 46887284
4-[(E)-2-(2-hydroxyphenyl)vinyl]-1-methylquinolinium
CID 16194418
4-[4-(2-Pyridin-2-ylquinolin-4-yl)piperazin-1-yl]phenol
CID 73345796
3-[6-(4-Hydroxyphenyl)-4-pyridin-2-yl-2-pyridinyl]phenol
CID 137091038
4-[6-(4-Hydroxyphenyl)-4-pyridin-3-yl-2-pyridinyl]phenol
CID 137091044
(2S)-N-Hydroxybenzylanabasine
CID 29955678
3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenol
CID 118352515
4-(4-Phenyl-6-pyridin-3-yl-2-pyridinyl)phenol
CID 136086714

Frequently Asked Questions

What is the IUPAC name of iridium;2-(4-pyridin-2-ylbenzene-5-id-1-yl)pyridine;2-pyridin-2-ylphenol?
The IUPAC name of iridium;2-(4-pyridin-2-ylbenzene-5-id-1-yl)pyridine;2-pyridin-2-ylphenol (CID 177296486) is iridium;2-(4-pyridin-2-ylbenzene-5-id-1-yl)pyridine;2-pyridin-2-ylphenol.
What is the SMILES notation for iridium;2-(4-pyridin-2-ylbenzene-5-id-1-yl)pyridine;2-pyridin-2-ylphenol?
The canonical SMILES for iridium;2-(4-pyridin-2-ylbenzene-5-id-1-yl)pyridine;2-pyridin-2-ylphenol is Oc1ccccc1-c1ccccn1.[Ir].[c-]1cc(-c2ccccn2)ccc1-c1ccccn1.
What is the InChIKey of iridium;2-(4-pyridin-2-ylbenzene-5-id-1-yl)pyridine;2-pyridin-2-ylphenol?
The InChIKey is ZBWOCTYYFHOLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N2.C11H9NO.Ir/c1-3-11-17-15(5-1)13-7-9-14(10-8-13)16-6-2-4-12-18-16;13-11-7-2-1-5-9(11)10-6-3-4-8-12-10;/h1-9,11-12H;1-8,13H;/q-1;;.
What are the key properties of iridium;2-(4-pyridin-2-ylbenzene-5-id-1-yl)pyridine;2-pyridin-2-ylphenol?
iridium;2-(4-pyridin-2-ylbenzene-5-id-1-yl)pyridine;2-pyridin-2-ylphenol has a molecular weight of 594.69 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-(4-pyridin-2-ylbenzene-5-id-1-yl)pyridine;2-pyridin-2-ylphenol is sourced from PubChem (CID 177296486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).