iridium(3+);tris(2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine)

C54H36IrN3O3 — CID 171576744

IUPACiridium(3+);tris(2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine)
SMILESCc1c[c-]c(-c2ccccn2)c2oc3ccccc3c12.Cc1c[c-]c(-c2ccccn2)c2oc3ccccc3c12.Cc1c[c-]c(-c2ccccn2)c2oc3ccccc3c12.[Ir+3]
InChIInChI=1S/3C18H12NO.Ir/c3*1-12-9-10-13(15-7-4-5-11-19-15)18-17(12)14-6-2-3-8-16(14)20-18;/h3*2-9,11H,1H3;/q3*-1;+3
InChIKeyIYXYEDCIRCOYLT-UHFFFAOYSA-N
MW967.12 g/mol
LogP14.27
Rot. Bonds3

About iridium(3+);tris(2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine)

iridium(3+);tris(2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine) (PubChem CID 171576744) has the molecular formula C54H36IrN3O3 and a molecular weight of 967.12 g/mol. Its IUPAC name is iridium(3+);tris(2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine).

Molecular Properties

Compound Nameiridium(3+);tris(2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine)
PubChem CID171576744
Molecular FormulaC54H36IrN3O3
Molecular Weight967.12 g/mol
Exact Mass967.24
IUPAC Nameiridium(3+);tris(2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine)
SMILESCc1c[c-]c(-c2ccccn2)c2oc3ccccc3c12.Cc1c[c-]c(-c2ccccn2)c2oc3ccccc3c12.Cc1c[c-]c(-c2ccccn2)c2oc3ccccc3c12.[Ir+3]
InChIInChI=1S/3C18H12NO.Ir/c3*1-12-9-10-13(15-7-4-5-11-19-15)18-17(12)14-6-2-3-8-16(14)20-18;/h3*2-9,11H,1H3;/q3*-1;+3
InChIKeyIYXYEDCIRCOYLT-UHFFFAOYSA-N
XLogP14.27
TPSA78.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.12
LogP ≤ 514.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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4-Phenoxy-1-[10-(4-phenoxyquinolin-1-ium-1-yl)decyl]quinolin-1-ium
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2,2-difluoro-6,10-dimethyl-8-[4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-4,12-bis[(E)-2-[4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene triiodide
CID 155538060
N-methyl-N-(2-pyridin-2-ylethyl)-9H-xanthen-9-amine
CID 21493495
N-ethyl-N-(2-pyridin-2-ylethyl)-9H-xanthen-9-amine
CID 21493496
2-phenyl-4-pyridin-3-yl-5H-chromeno[4,3-b]pyridine
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CID 15514514
4-[(E)-2-(2-methoxyphenyl)ethenyl]-2-[4-[(E)-2-(2-methoxyphenyl)ethenyl]-2-pyridinyl]pyridine
CID 23757815
4-(4-Octoxyphenyl)-2,6-dipyridin-2-ylpyridine
CID 89459821
N,N-bis(4-hexoxyphenyl)-4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]aniline
CID 90956144
(10E)-10-chromeno[3,2-b]pyridin-10-ylidenechromeno[3,2-b]pyridine
CID 118396547
4,4'-Bis(2-(4-t-butyloxyphenyl)ethenyl)-2,2'-bipyridine
CID 129865799

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine)?
The IUPAC name of iridium(3+);tris(2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine) (CID 171576744) is iridium(3+);tris(2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine).
What is the SMILES notation for iridium(3+);tris(2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine)?
The canonical SMILES for iridium(3+);tris(2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine) is Cc1c[c-]c(-c2ccccn2)c2oc3ccccc3c12.Cc1c[c-]c(-c2ccccn2)c2oc3ccccc3c12.Cc1c[c-]c(-c2ccccn2)c2oc3ccccc3c12.[Ir+3].
What is the InChIKey of iridium(3+);tris(2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine)?
The InChIKey is IYXYEDCIRCOYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H12NO.Ir/c3*1-12-9-10-13(15-7-4-5-11-19-15)18-17(12)14-6-2-3-8-16(14)20-18;/h3*2-9,11H,1H3;/q3*-1;+3.
What are the key properties of iridium(3+);tris(2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine)?
iridium(3+);tris(2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine) has a molecular weight of 967.12 g/mol, XLogP of 14.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine) is sourced from PubChem (CID 171576744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).