bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-[2-(2H-pyrrol-2-ylmethylideneamino)ethyl]phenol

C35H26F4IrN4O-2 — CID 59294212

IUPACbis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-[2-(2H-pyrrol-2-ylmethylideneamino)ethyl]phenol
SMILESFc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Oc1ccc(CC/N=C/C2C=CC=N2)cc1.[Ir]
InChIInChI=1S/C13H14N2O.2C11H6F2N.Ir/c16-13-5-3-11(4-6-13)7-9-14-10-12-2-1-8-15-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h1-6,8,10,12,16H,7,9H2;2*1-4,6-7H;/q;2*-1;/b14-10+;;;
InChIKeyHUHAPTMIEHLNJN-DYVFDRNCSA-N
MW786.83 g/mol
LogP7.67
Rot. Bonds6

About bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-[2-(2H-pyrrol-2-ylmethylideneamino)ethyl]phenol

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-[2-(2H-pyrrol-2-ylmethylideneamino)ethyl]phenol (PubChem CID 59294212) has the molecular formula C35H26F4IrN4O-2 and a molecular weight of 786.83 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-[2-(2H-pyrrol-2-ylmethylideneamino)ethyl]phenol.

Molecular Properties

Compound Namebis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-[2-(2H-pyrrol-2-ylmethylideneamino)ethyl]phenol
PubChem CID59294212
Molecular FormulaC35H26F4IrN4O-2
Molecular Weight786.83 g/mol
Exact Mass787.17
IUPAC Namebis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-[2-(2H-pyrrol-2-ylmethylideneamino)ethyl]phenol
SMILESFc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Oc1ccc(CC/N=C/C2C=CC=N2)cc1.[Ir]
InChIInChI=1S/C13H14N2O.2C11H6F2N.Ir/c16-13-5-3-11(4-6-13)7-9-14-10-12-2-1-8-15-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h1-6,8,10,12,16H,7,9H2;2*1-4,6-7H;/q;2*-1;/b14-10+;;;
InChIKeyHUHAPTMIEHLNJN-DYVFDRNCSA-N
XLogP7.67
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.83
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-[2-(2H-pyrrol-2-ylmethylideneamino)ethyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;diphenyl-[5-(trifluoromethyl)-2H-pyrrol-2-yl]methanol;iridium
CID 57588829
Platinum;2-[[3-(6-pyridin-2-yl-2-pyridinyl)-5-[2,4,6-tris(trifluoromethyl)phenyl]benzene-2-id-1-yl]methyl]phenol
CID 58004339
2-[[6-[2,4-Difluoro-5-pyridin-2-yl-3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]methyl]phenol;platinum
CID 58004397
2-fluoro-4-[(E)-2-(6-pyridin-2-yl-3-pyridinyl)ethenyl]phenol
CID 142259502
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((NE,1Z)-4-hydroxy-N-(pyridin-2-ylmethylidene)benzenecarbohydrazonate);iron(2+)
CID 139181447
Phenol;platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
CID 21024827
2-Phenylphenol;platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
CID 57539638
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;diphenyl(pyridin-2-yl)methanol;iridium
CID 57588819
Platinum;2-[[3-(6-pyridin-2-yl-2-pyridinyl)benzene-2-id-1-yl]methyl]phenol
CID 57806493

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-[2-(2H-pyrrol-2-ylmethylideneamino)ethyl]phenol?
The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-[2-(2H-pyrrol-2-ylmethylideneamino)ethyl]phenol (CID 59294212) is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-[2-(2H-pyrrol-2-ylmethylideneamino)ethyl]phenol.
What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-[2-(2H-pyrrol-2-ylmethylideneamino)ethyl]phenol?
The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-[2-(2H-pyrrol-2-ylmethylideneamino)ethyl]phenol is Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Oc1ccc(CC/N=C/C2C=CC=N2)cc1.[Ir].
What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-[2-(2H-pyrrol-2-ylmethylideneamino)ethyl]phenol?
The InChIKey is HUHAPTMIEHLNJN-DYVFDRNCSA-N. The full InChI is InChI=1S/C13H14N2O.2C11H6F2N.Ir/c16-13-5-3-11(4-6-13)7-9-14-10-12-2-1-8-15-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h1-6,8,10,12,16H,7,9H2;2*1-4,6-7H;/q;2*-1;/b14-10+;;;.
What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-[2-(2H-pyrrol-2-ylmethylideneamino)ethyl]phenol?
bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-[2-(2H-pyrrol-2-ylmethylideneamino)ethyl]phenol has a molecular weight of 786.83 g/mol, XLogP of 7.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-[2-(2H-pyrrol-2-ylmethylideneamino)ethyl]phenol is sourced from PubChem (CID 59294212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).