iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine

C30H22IrN2O-2 — CID 156686772

IUPACiridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine
SMILESCc1c[c-]c(-c2ccccn2)c2oc3ccccc3c12.Cc1c[c-]c(-c2ccccn2)cc1.[Ir]
InChIInChI=1S/C18H12NO.C12H10N.Ir/c1-12-9-10-13(15-7-4-5-11-19-15)18-17(12)14-6-2-3-8-16(14)20-18;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;/h2-9,11H,1H3;2-7,9H,1H3;/q2*-1;
InChIKeyBOXFNYUIOAQGSK-UHFFFAOYSA-N
MW618.74 g/mol
LogP7.61
Rot. Bonds2

About iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine

iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine (PubChem CID 156686772) has the molecular formula C30H22IrN2O-2 and a molecular weight of 618.74 g/mol. Its IUPAC name is iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine.

Molecular Properties

Compound Nameiridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine
PubChem CID156686772
Molecular FormulaC30H22IrN2O-2
Molecular Weight618.74 g/mol
Exact Mass619.14
IUPAC Nameiridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine
SMILESCc1c[c-]c(-c2ccccn2)c2oc3ccccc3c12.Cc1c[c-]c(-c2ccccn2)cc1.[Ir]
InChIInChI=1S/C18H12NO.C12H10N.Ir/c1-12-9-10-13(15-7-4-5-11-19-15)18-17(12)14-6-2-3-8-16(14)20-18;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;/h2-9,11H,1H3;2-7,9H,1H3;/q2*-1;
InChIKeyBOXFNYUIOAQGSK-UHFFFAOYSA-N
XLogP7.61
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 57.61
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 iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine?
The IUPAC name of iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine (CID 156686772) is iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine.
What is the SMILES notation for iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine?
The canonical SMILES for iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine is Cc1c[c-]c(-c2ccccn2)c2oc3ccccc3c12.Cc1c[c-]c(-c2ccccn2)cc1.[Ir].
What is the InChIKey of iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine?
The InChIKey is BOXFNYUIOAQGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12NO.C12H10N.Ir/c1-12-9-10-13(15-7-4-5-11-19-15)18-17(12)14-6-2-3-8-16(14)20-18;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;/h2-9,11H,1H3;2-7,9H,1H3;/q2*-1;.
What are the key properties of iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine?
iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine has a molecular weight of 618.74 g/mol, XLogP of 7.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine is sourced from PubChem (CID 156686772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).