iridium(3+);tris(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)

C54H36IrN3O3 — CID 59800900

IUPACiridium(3+);tris(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)
SMILESO=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.O=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.O=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.[Ir+3]
InChIInChI=1S/3C18H12NO.Ir/c3*20-13-14-7-9-15(10-8-14)16-4-3-5-17(12-16)18-6-1-2-11-19-18;/h3*1-4,6-13H;/q3*-1;+3
InChIKeyNICSNKACJUSTHW-UHFFFAOYSA-N
MW967.12 g/mol
LogP12.08
Rot. Bonds9

About iridium(3+);tris(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)

iridium(3+);tris(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde) (PubChem CID 59800900) has the molecular formula C54H36IrN3O3 and a molecular weight of 967.12 g/mol. Its IUPAC name is iridium(3+);tris(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde).

Molecular Properties

Compound Nameiridium(3+);tris(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)
PubChem CID59800900
Molecular FormulaC54H36IrN3O3
Molecular Weight967.12 g/mol
Exact Mass967.24
IUPAC Nameiridium(3+);tris(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)
SMILESO=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.O=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.O=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.[Ir+3]
InChIInChI=1S/3C18H12NO.Ir/c3*20-13-14-7-9-15(10-8-14)16-4-3-5-17(12-16)18-6-1-2-11-19-18;/h3*1-4,6-13H;/q3*-1;+3
InChIKeyNICSNKACJUSTHW-UHFFFAOYSA-N
XLogP12.08
TPSA89.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.12
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
4-(2-Pyridin-2-ylphenyl)benzaldehyde
CID 102296508
3-(4-Formylphenyl)-4-pyridin-2-ylbenzaldehyde
CID 102296513
[2,2':6',2''-Terpyridine]-4'-carbaldehyde
CID 11276986
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
1-(2,4-Difluorophenyl)-2,2-difluoro-2-[5-(4-methylphenyl)-2-pyridinyl]ethanone;2-[2-(2,4-difluorophenyl)-1,1-difluoroprop-2-enyl]-5-(4-methylphenyl)pyridine;ethene
CID 162110782
Carbanide;[6-(3,5-difluorobenzene-6-id-1-yl)-3-pyridinyl]-phenylmethanone;(4-fluorophenyl)-(6-phenyl-3-pyridinyl)methanone;tris(iridium);phenyl-[6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]methanone
CID 162131773
Phenyl(4-pyridyl)methanone; trichlororuthenium
CID 498469
(E)-3-pyridin-2-yl-1-[4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5873810

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)?
The IUPAC name of iridium(3+);tris(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde) (CID 59800900) is iridium(3+);tris(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde).
What is the SMILES notation for iridium(3+);tris(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)?
The canonical SMILES for iridium(3+);tris(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde) is O=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.O=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.O=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.[Ir+3].
What is the InChIKey of iridium(3+);tris(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)?
The InChIKey is NICSNKACJUSTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H12NO.Ir/c3*20-13-14-7-9-15(10-8-14)16-4-3-5-17(12-16)18-6-1-2-11-19-18;/h3*1-4,6-13H;/q3*-1;+3.
What are the key properties of iridium(3+);tris(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)?
iridium(3+);tris(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde) has a molecular weight of 967.12 g/mol, XLogP of 12.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde) is sourced from PubChem (CID 59800900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).