2-[3-[(4-ethenylphenyl)methoxy]benzene-6-id-1-yl]pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine

C32H26IrN2O-2 — CID 59449542

IUPAC2-[3-[(4-ethenylphenyl)methoxy]benzene-6-id-1-yl]pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine
SMILESC=Cc1ccc(COc2cc[c-]c(-c3ccccn3)c2)cc1.Cc1c[c-]c(-c2ccccn2)cc1.[Ir]
InChIInChI=1S/C20H16NO.C12H10N.Ir/c1-2-16-9-11-17(12-10-16)15-22-19-7-5-6-18(14-19)20-8-3-4-13-21-20;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;/h2-5,7-14H,1,15H2;2-7,9H,1H3;/q2*-1;
InChIKeyXWOPRHGJHWRWRO-UHFFFAOYSA-N
MW646.79 g/mol
LogP7.63
Rot. Bonds6

About 2-[3-[(4-ethenylphenyl)methoxy]benzene-6-id-1-yl]pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine

2-[3-[(4-ethenylphenyl)methoxy]benzene-6-id-1-yl]pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine (PubChem CID 59449542) has the molecular formula C32H26IrN2O-2 and a molecular weight of 646.79 g/mol. Its IUPAC name is 2-[3-[(4-ethenylphenyl)methoxy]benzene-6-id-1-yl]pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine.

Molecular Properties

Compound Name2-[3-[(4-ethenylphenyl)methoxy]benzene-6-id-1-yl]pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine
PubChem CID59449542
Molecular FormulaC32H26IrN2O-2
Molecular Weight646.79 g/mol
Exact Mass647.17
IUPAC Name2-[3-[(4-ethenylphenyl)methoxy]benzene-6-id-1-yl]pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine
SMILESC=Cc1ccc(COc2cc[c-]c(-c3ccccn3)c2)cc1.Cc1c[c-]c(-c2ccccn2)cc1.[Ir]
InChIInChI=1S/C20H16NO.C12H10N.Ir/c1-2-16-9-11-17(12-10-16)15-22-19-7-5-6-18(14-19)20-8-3-4-13-21-20;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;/h2-5,7-14H,1,15H2;2-7,9H,1H3;/q2*-1;
InChIKeyXWOPRHGJHWRWRO-UHFFFAOYSA-N
XLogP7.63
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.79
LogP ≤ 57.63
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 2-[3-[(4-ethenylphenyl)methoxy]benzene-6-id-1-yl]pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine?
The IUPAC name of 2-[3-[(4-ethenylphenyl)methoxy]benzene-6-id-1-yl]pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine (CID 59449542) is 2-[3-[(4-ethenylphenyl)methoxy]benzene-6-id-1-yl]pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine.
What is the SMILES notation for 2-[3-[(4-ethenylphenyl)methoxy]benzene-6-id-1-yl]pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine?
The canonical SMILES for 2-[3-[(4-ethenylphenyl)methoxy]benzene-6-id-1-yl]pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine is C=Cc1ccc(COc2cc[c-]c(-c3ccccn3)c2)cc1.Cc1c[c-]c(-c2ccccn2)cc1.[Ir].
What is the InChIKey of 2-[3-[(4-ethenylphenyl)methoxy]benzene-6-id-1-yl]pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine?
The InChIKey is XWOPRHGJHWRWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16NO.C12H10N.Ir/c1-2-16-9-11-17(12-10-16)15-22-19-7-5-6-18(14-19)20-8-3-4-13-21-20;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;/h2-5,7-14H,1,15H2;2-7,9H,1H3;/q2*-1;.
What are the key properties of 2-[3-[(4-ethenylphenyl)methoxy]benzene-6-id-1-yl]pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine?
2-[3-[(4-ethenylphenyl)methoxy]benzene-6-id-1-yl]pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine has a molecular weight of 646.79 g/mol, XLogP of 7.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-ethenylphenyl)methoxy]benzene-6-id-1-yl]pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 59449542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).