iridium(3+);tris(6-(1-methyl-3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine-3-carbonitrile)

C75H45IrN6O3 — CID 171576895

IUPACiridium(3+);tris(6-(1-methyl-3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine-3-carbonitrile)
SMILESCc1c[c-]c(-c2cc(-c3ccccc3)c(C#N)cn2)c2oc3ccccc3c12.Cc1c[c-]c(-c2cc(-c3ccccc3)c(C#N)cn2)c2oc3ccccc3c12.Cc1c[c-]c(-c2cc(-c3ccccc3)c(C#N)cn2)c2oc3ccccc3c12.[Ir+3]
InChIInChI=1S/3C25H15N2O.Ir/c3*1-16-11-12-19(25-24(16)20-9-5-6-10-23(20)28-25)22-13-21(18(14-26)15-27-22)17-7-3-2-4-8-17;/h3*2-11,13,15H,1H3;/q3*-1;+3
InChIKeyKXBMBVPCQUBFQV-UHFFFAOYSA-N
MW1270.44 g/mol
LogP18.88
Rot. Bonds6

About iridium(3+);tris(6-(1-methyl-3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine-3-carbonitrile)

iridium(3+);tris(6-(1-methyl-3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine-3-carbonitrile) (PubChem CID 171576895) has the molecular formula C75H45IrN6O3 and a molecular weight of 1270.44 g/mol. Its IUPAC name is iridium(3+);tris(6-(1-methyl-3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine-3-carbonitrile).

Molecular Properties

Compound Nameiridium(3+);tris(6-(1-methyl-3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine-3-carbonitrile)
PubChem CID171576895
Molecular FormulaC75H45IrN6O3
Molecular Weight1270.44 g/mol
Exact Mass1270.32
IUPAC Nameiridium(3+);tris(6-(1-methyl-3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine-3-carbonitrile)
SMILESCc1c[c-]c(-c2cc(-c3ccccc3)c(C#N)cn2)c2oc3ccccc3c12.Cc1c[c-]c(-c2cc(-c3ccccc3)c(C#N)cn2)c2oc3ccccc3c12.Cc1c[c-]c(-c2cc(-c3ccccc3)c(C#N)cn2)c2oc3ccccc3c12.[Ir+3]
InChIInChI=1S/3C25H15N2O.Ir/c3*1-16-11-12-19(25-24(16)20-9-5-6-10-23(20)28-25)22-13-21(18(14-26)15-27-22)17-7-3-2-4-8-17;/h3*2-11,13,15H,1H3;/q3*-1;+3
InChIKeyKXBMBVPCQUBFQV-UHFFFAOYSA-N
XLogP18.88
TPSA149.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001270.44
LogP ≤ 518.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzyl-3H-dibenzofuran-3-id-4-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine
CID 162707837
iridium;2-(1-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 166577541
iridium;2-[1-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-[6-(2-methylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 169039318
iridium;4-(2-methylpropyl)-2-(1-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
CID 166574508
iridium;4-[4-(1-phenylethyl)-2-pyridinyl]-3H-dibenzofuran-3-ide-1-carbonitrile;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-4-propan-2-yl-3-pyridinyl]silane
CID 162709319
iridium;3-(1-methyl-3H-dibenzofuran-3-id-4-yl)-5-phenylpyrido[4,3-b]indole;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 170531513
4-(cyclohexylmethyl)-2-(1-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578804
5-methyl-2-(1-methyldibenzofuran-4-yl)pyridine
CID 156686733
iridium;4-phenyl-2-(1-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166576193
2-[1-[dideuterio(phenyl)methyl]-3H-dibenzofuran-3-id-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 162709522
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;trimethyl-[2-(1-methyl-3H-dibenzofuran-3-id-4-yl)-4-phenylquinolin-6-yl]germane
CID 156675926
tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+)
CID 171576807

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(6-(1-methyl-3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine-3-carbonitrile)?
The IUPAC name of iridium(3+);tris(6-(1-methyl-3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine-3-carbonitrile) (CID 171576895) is iridium(3+);tris(6-(1-methyl-3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine-3-carbonitrile).
What is the SMILES notation for iridium(3+);tris(6-(1-methyl-3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine-3-carbonitrile)?
The canonical SMILES for iridium(3+);tris(6-(1-methyl-3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine-3-carbonitrile) is Cc1c[c-]c(-c2cc(-c3ccccc3)c(C#N)cn2)c2oc3ccccc3c12.Cc1c[c-]c(-c2cc(-c3ccccc3)c(C#N)cn2)c2oc3ccccc3c12.Cc1c[c-]c(-c2cc(-c3ccccc3)c(C#N)cn2)c2oc3ccccc3c12.[Ir+3].
What is the InChIKey of iridium(3+);tris(6-(1-methyl-3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine-3-carbonitrile)?
The InChIKey is KXBMBVPCQUBFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C25H15N2O.Ir/c3*1-16-11-12-19(25-24(16)20-9-5-6-10-23(20)28-25)22-13-21(18(14-26)15-27-22)17-7-3-2-4-8-17;/h3*2-11,13,15H,1H3;/q3*-1;+3.
What are the key properties of iridium(3+);tris(6-(1-methyl-3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine-3-carbonitrile)?
iridium(3+);tris(6-(1-methyl-3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine-3-carbonitrile) has a molecular weight of 1270.44 g/mol, XLogP of 18.88, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(6-(1-methyl-3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine-3-carbonitrile) is sourced from PubChem (CID 171576895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).