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

C54H40IrN2O-2 — CID 172506710

IUPAC4-(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
SMILESCc1c[c-]c(-c2cc(-c3ccccc3)c(C)cn2)cc1.Cc1cccc(C)c1-c1ccnc(-c2[c-]ccc(-c3cccc4c3ccc3oc5ccccc5c34)c2)c1.[Ir]
InChIInChI=1S/C35H24NO.C19H16N.Ir/c1-22-8-5-9-23(2)34(22)26-18-19-36-31(21-26)25-11-6-10-24(20-25)27-13-7-14-29-28(27)16-17-33-35(29)30-12-3-4-15-32(30)37-33;1-14-8-10-17(11-9-14)19-12-18(15(2)13-20-19)16-6-4-3-5-7-16;/h3-10,12-21H,1-2H3;3-10,12-13H,1-2H3;/q2*-1;
InChIKeyAMCBXTCJGFHERZ-UHFFFAOYSA-N
MW925.14 g/mol
LogP14.38
Rot. Bonds5

About 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

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 (PubChem CID 172506710) has the molecular formula C54H40IrN2O-2 and a molecular weight of 925.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID172506710
Molecular FormulaC54H40IrN2O-2
Molecular Weight925.14 g/mol
Exact Mass925.28
IUPAC Name4-(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
SMILESCc1c[c-]c(-c2cc(-c3ccccc3)c(C)cn2)cc1.Cc1cccc(C)c1-c1ccnc(-c2[c-]ccc(-c3cccc4c3ccc3oc5ccccc5c34)c2)c1.[Ir]
InChIInChI=1S/C35H24NO.C19H16N.Ir/c1-22-8-5-9-23(2)34(22)26-18-19-36-31(21-26)25-11-6-10-24(20-25)27-13-7-14-29-28(27)16-17-33-35(29)30-12-3-4-15-32(30)37-33;1-14-8-10-17(11-9-14)19-12-18(15(2)13-20-19)16-6-4-3-5-7-16;/h3-10,12-21H,1-2H3;3-10,12-13H,1-2H3;/q2*-1;
InChIKeyAMCBXTCJGFHERZ-UHFFFAOYSA-N
XLogP14.38
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.14
LogP ≤ 514.38
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c[c-]c(-c2cc(-c3ccccc3)c(C)cn2)cc1.Cc1cccc(C)c1-c1ccnc(-c2[c-]ccc(-c3cccc4c3ccc3oc5ccccc5c34)c2)c1.[Ir].
What is the InChIKey of 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?
The InChIKey is AMCBXTCJGFHERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24NO.C19H16N.Ir/c1-22-8-5-9-23(2)34(22)26-18-19-36-31(21-26)25-11-6-10-24(20-25)27-13-7-14-29-28(27)16-17-33-35(29)30-12-3-4-15-32(30)37-33;1-14-8-10-17(11-9-14)19-12-18(15(2)13-20-19)16-6-4-3-5-7-16;/h3-10,12-21H,1-2H3;3-10,12-13H,1-2H3;/q2*-1;.
What are the key properties of 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?
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 has a molecular weight of 925.14 g/mol, XLogP of 14.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172506710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).