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

C40H28IrN2O-2 — CID 172506670

IUPACiridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine
SMILESCc1ccc(-c2[c-]ccc(-c3cccc4c3ccc3oc5ccccc5c34)c2)nc1.Cc1ccc(-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;
InChIKeySUSOBTNLZCWBTF-UHFFFAOYSA-N
MW744.89 g/mol
LogP10.43
Rot. Bonds3

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

iridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine (PubChem CID 172506670) has the molecular formula C40H28IrN2O-2 and a molecular weight of 744.89 g/mol. Its IUPAC name is iridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine.

Molecular Properties

Compound Nameiridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine
PubChem CID172506670
Molecular FormulaC40H28IrN2O-2
Molecular Weight744.89 g/mol
Exact Mass745.18
IUPAC Nameiridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine
SMILESCc1ccc(-c2[c-]ccc(-c3cccc4c3ccc3oc5ccccc5c34)c2)nc1.Cc1ccc(-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;
InChIKeySUSOBTNLZCWBTF-UHFFFAOYSA-N
XLogP10.43
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.89
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;2-phenyl-5-(trideuteriomethyl)pyridine
CID 172506804
iridium;5-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine
CID 172506604
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
2-(3H-dibenzofuran-3-id-2-yl)-5-methylpyridine;iridium
CID 58183919
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
4-(3,28-dioxaheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1,4(13),5,7,9,11,14,16,18(27),19,21,23,25-tridecaen-15-yl)-2-phenylpyridine;iridium;5-methyl-2-phenylpyridine
CID 164802691
iridium;5-methyl-2-phenylpyridine;14-(3-pyridin-2-ylbenzene-4-id-1-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 164802669
iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenyl-4-tetraphenylen-2-ylpyridine
CID 164939579
bis(iridium);2-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;bis(5-methyl-2-phenylpyridine);2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 163719689
CID 164803154
CID 164803154

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;5-methyl-2-phenylpyridine?
The IUPAC name of iridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine (CID 172506670) is iridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine.
What is the SMILES notation for iridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine?
The canonical SMILES for iridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine is Cc1ccc(-c2[c-]ccc(-c3cccc4c3ccc3oc5ccccc5c34)c2)nc1.Cc1ccc(-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;5-methyl-2-phenylpyridine?
The InChIKey is SUSOBTNLZCWBTF-UHFFFAOYSA-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;.
What are the key properties of iridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine?
iridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine has a molecular weight of 744.89 g/mol, XLogP of 10.43, 3 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;5-methyl-2-phenylpyridine is sourced from PubChem (CID 172506670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).