iridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine

C40H28IrN2O-2 — CID 172506804

IUPACiridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine
SMILESCc1ccc(-c2[c-]ccc(-c3cccc4c3ccc3oc5ccccc5c34)c2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C28H18NO.C12H10N.Ir/c1-18-12-14-25(29-17-18)20-7-4-6-19(16-20)21-9-5-10-23-22(21)13-15-27-28(23)24-8-2-3-11-26(24)30-27;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-6,8-17H,1H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;
InChIKeySUSOBTNLZCWBTF-ICMJTWPQSA-N
MW747.91 g/mol
LogP10.43
Rot. Bonds4

About iridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine

iridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine (PubChem CID 172506804) has the molecular formula C40H28IrN2O-2 and a molecular weight of 747.91 g/mol. Its IUPAC name is iridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Nameiridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine
PubChem CID172506804
Molecular FormulaC40H28IrN2O-2
Molecular Weight747.91 g/mol
Exact Mass748.20
IUPAC Nameiridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine
SMILESCc1ccc(-c2[c-]ccc(-c3cccc4c3ccc3oc5ccccc5c34)c2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C28H18NO.C12H10N.Ir/c1-18-12-14-25(29-17-18)20-7-4-6-19(16-20)21-9-5-10-23-22(21)13-15-27-28(23)24-8-2-3-11-26(24)30-27;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-6,8-17H,1H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;
InChIKeySUSOBTNLZCWBTF-ICMJTWPQSA-N
XLogP10.43
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.91
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

iridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine
CID 172506670
iridium;5-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine
CID 172506604
iridium;4-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine
CID 172506536
2-[3-(4-dibenzofuran-4-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium;2-methyl-6-phenylpyridine
CID 153423461
4,5-dimethyl-2-(4-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine
CID 172506775
4-(2,6-dimethylphenyl)-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine
CID 172506710
iridium;5-methyl-2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-id-1-yl]silane
CID 155608578
[2-([1]benzofuro[3,2-c]pyridin-3-yl)benzene-3-id-1-yl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 155619239
2-(3H-dibenzofuran-3-id-2-yl)-5-methylpyridine;iridium
CID 58183919
iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trimethyl-(1-phenyl-[1]benzofuro[3,2-c]pyridin-4-yl)silane
CID 155619246
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(4-naphtho[2,1-b][1]benzofuran-4-yl-2-phenylbenzene-6-id-1-yl)pyridine
CID 172506787
CID 168766247
CID 168766247

Frequently Asked Questions

What is the IUPAC name of iridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine?
The IUPAC name of iridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine (CID 172506804) is iridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine.
What is the SMILES notation for iridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine?
The canonical SMILES for iridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine is Cc1ccc(-c2[c-]ccc(-c3cccc4c3ccc3oc5ccccc5c34)c2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir].
What is the InChIKey of iridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine?
The InChIKey is SUSOBTNLZCWBTF-ICMJTWPQSA-N. The full InChI is InChI=1S/C28H18NO.C12H10N.Ir/c1-18-12-14-25(29-17-18)20-7-4-6-19(16-20)21-9-5-10-23-22(21)13-15-27-28(23)24-8-2-3-11-26(24)30-27;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-6,8-17H,1H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;.
What are the key properties of iridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine?
iridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine has a molecular weight of 747.91 g/mol, XLogP of 10.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 172506804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).