iridium;2-phenylpyridine;bis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)

C47H33IrN3O2-2 — CID 59800938

IUPACiridium;2-phenylpyridine;bis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)
SMILESO=Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.O=Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.[Ir].c1ccc(-c2ccccn2)cc1
InChIInChI=1S/2C18H12NO.C11H9N.Ir/c2*20-13-14-5-3-6-15(11-14)16-7-4-8-17(12-16)18-9-1-2-10-19-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*1-7,9-13H;1-9H;/q2*-1;;
InChIKeyCNPDPCFDWKWUIU-UHFFFAOYSA-N
MW864.02 g/mol
LogP10.80
Rot. Bonds7

About iridium;2-phenylpyridine;bis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)

iridium;2-phenylpyridine;bis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde) (PubChem CID 59800938) has the molecular formula C47H33IrN3O2-2 and a molecular weight of 864.02 g/mol. Its IUPAC name is iridium;2-phenylpyridine;bis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde).

Molecular Properties

Compound Nameiridium;2-phenylpyridine;bis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)
PubChem CID59800938
Molecular FormulaC47H33IrN3O2-2
Molecular Weight864.02 g/mol
Exact Mass864.22
IUPAC Nameiridium;2-phenylpyridine;bis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)
SMILESO=Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.O=Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.[Ir].c1ccc(-c2ccccn2)cc1
InChIInChI=1S/2C18H12NO.C11H9N.Ir/c2*20-13-14-5-3-6-15(11-14)16-7-4-8-17(12-16)18-9-1-2-10-19-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*1-7,9-13H;1-9H;/q2*-1;;
InChIKeyCNPDPCFDWKWUIU-UHFFFAOYSA-N
XLogP10.80
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.02
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-([2,2':6',2''-Terpyridin]-4'-yl)benzaldehyde
CID 12118587
2,5-Diphenyl-3,4-dipyridin-2-ylcyclopenta-2,4-dien-1-one
CID 12243742
3-(4-Formylphenyl)-4-pyridin-2-ylbenzaldehyde
CID 102296513
[2,2':6',2''-Terpyridine]-4'-carbaldehyde
CID 11276986
Pyridyl phenyl ketone
CID 54352040
5,5',5''-(Benzene-1,3,5-triyl)tripicolinaldehyde
CID 102218697
5,5'-(1,4-Phenylene)dipicolinaldehyde
CID 145926294
5,5',5'',5'''-(Pyrene-1,3,6,8-tetrayl)tetrapicolinaldehyde
CID 163203718
4-Isonicotinoyl-3,5-diphenyl-1,7-di(4-pyridinyl)-1,7-heptanedione
CID 392290
Benzaldehyde;pyridine;2-(trifluoromethyl)pyridine
CID 87327506
3-[2-[2-(3,5-Difluorophenyl)ethyl]-3-pyridinyl]benzaldehyde
CID 123475765
N,N-diethyl-3-[2-(6-methylpyridin-2-yl)ethenyl]benzamide;2-methyl-6-[(E)-2-pyridin-4-ylethenyl]pyridine;2-methyl-6-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine
CID 160341334

Frequently Asked Questions

What is the IUPAC name of iridium;2-phenylpyridine;bis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)?
The IUPAC name of iridium;2-phenylpyridine;bis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde) (CID 59800938) is iridium;2-phenylpyridine;bis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde).
What is the SMILES notation for iridium;2-phenylpyridine;bis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)?
The canonical SMILES for iridium;2-phenylpyridine;bis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde) is O=Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.O=Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.[Ir].c1ccc(-c2ccccn2)cc1.
What is the InChIKey of iridium;2-phenylpyridine;bis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)?
The InChIKey is CNPDPCFDWKWUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H12NO.C11H9N.Ir/c2*20-13-14-5-3-6-15(11-14)16-7-4-8-17(12-16)18-9-1-2-10-19-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*1-7,9-13H;1-9H;/q2*-1;;.
What are the key properties of iridium;2-phenylpyridine;bis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)?
iridium;2-phenylpyridine;bis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde) has a molecular weight of 864.02 g/mol, XLogP of 10.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-phenylpyridine;bis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde) is sourced from PubChem (CID 59800938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).