iridium(3+);tris(2-(phenylmethyl)pyridine)

C36H30IrN3 — CID 58843926

IUPACiridium(3+);tris(2-(phenylmethyl)pyridine)
SMILES[Ir+3].[c-]1ccccc1Cc1ccccn1.[c-]1ccccc1Cc1ccccn1.[c-]1ccccc1Cc1ccccn1
InChIInChI=1S/3C12H10N.Ir/c3*1-2-6-11(7-3-1)10-12-8-4-5-9-13-12;/h3*1-6,8-9H,10H2;/q3*-1;+3
InChIKeyUHMIFWYUWCKJHI-UHFFFAOYSA-N
MW696.87 g/mol
LogP7.42
Rot. Bonds6

About iridium(3+);tris(2-(phenylmethyl)pyridine)

iridium(3+);tris(2-(phenylmethyl)pyridine) (PubChem CID 58843926) has the molecular formula C36H30IrN3 and a molecular weight of 696.87 g/mol. Its IUPAC name is iridium(3+);tris(2-(phenylmethyl)pyridine).

Molecular Properties

Compound Nameiridium(3+);tris(2-(phenylmethyl)pyridine)
PubChem CID58843926
Molecular FormulaC36H30IrN3
Molecular Weight696.87 g/mol
Exact Mass697.21
IUPAC Nameiridium(3+);tris(2-(phenylmethyl)pyridine)
SMILES[Ir+3].[c-]1ccccc1Cc1ccccn1.[c-]1ccccc1Cc1ccccn1.[c-]1ccccc1Cc1ccccn1
InChIInChI=1S/3C12H10N.Ir/c3*1-2-6-11(7-3-1)10-12-8-4-5-9-13-12;/h3*1-6,8-9H,10H2;/q3*-1;+3
InChIKeyUHMIFWYUWCKJHI-UHFFFAOYSA-N
XLogP7.42
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.87
LogP ≤ 57.42
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

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N-(phenylmethyl)-1-pyridin-2-ylmethanimine
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2-(cyclopenta-1,4-dien-1-ylmethyl)pyridine
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[4-(aminomethyl)-2,3-bis(pyridin-2-ylmethyl)phenyl]methanamine
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Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(2-(phenylmethyl)pyridine)?
The IUPAC name of iridium(3+);tris(2-(phenylmethyl)pyridine) (CID 58843926) is iridium(3+);tris(2-(phenylmethyl)pyridine).
What is the SMILES notation for iridium(3+);tris(2-(phenylmethyl)pyridine)?
The canonical SMILES for iridium(3+);tris(2-(phenylmethyl)pyridine) is [Ir+3].[c-]1ccccc1Cc1ccccn1.[c-]1ccccc1Cc1ccccn1.[c-]1ccccc1Cc1ccccn1.
What is the InChIKey of iridium(3+);tris(2-(phenylmethyl)pyridine)?
The InChIKey is UHMIFWYUWCKJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H10N.Ir/c3*1-2-6-11(7-3-1)10-12-8-4-5-9-13-12;/h3*1-6,8-9H,10H2;/q3*-1;+3.
What are the key properties of iridium(3+);tris(2-(phenylmethyl)pyridine)?
iridium(3+);tris(2-(phenylmethyl)pyridine) has a molecular weight of 696.87 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(2-(phenylmethyl)pyridine) is sourced from PubChem (CID 58843926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).