bis(10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide);bis(iridium);methanol;2-(3,4,5-trimethylbenzene-6-id-1-yl)pyridine;2-(3,4,5-trimethylphenyl)pyridine

C84H83Ir2N6O4-3 — CID 158230508

About bis(10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide);bis(iridium);methanol;2-(3,4,5-trimethylbenzene-6-id-1-yl)pyridine;2-(3,4,5-trimethylphenyl)pyridine

bis(10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide);bis(iridium);methanol;2-(3,4,5-trimethylbenzene-6-id-1-yl)pyridine;2-(3,4,5-trimethylphenyl)pyridine (PubChem CID 158230508) has the molecular formula C84H83Ir2N6O4-3 and a molecular weight of 1625.06 g/mol. Its IUPAC name is bis(10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide);bis(iridium);methanol;2-(3,4,5-trimethylbenzene-6-id-1-yl)pyridine;2-(3,4,5-trimethylphenyl)pyridine.

Molecular Properties

• Compound Name: bis(10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide);bis(iridium);methanol;2-(3,4,5-trimethylbenzene-6-id-1-yl)pyridine;2-(3,4,5-trimethylphenyl)pyridine
• PubChem CID: 158230508
• Molecular Formula: C84H83Ir2N6O4-3
• Molecular Weight: 1625.06 g/mol
• Exact Mass: 1625.58
• IUPAC Name: bis(10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide);bis(iridium);methanol;2-(3,4,5-trimethylbenzene-6-id-1-yl)pyridine;2-(3,4,5-trimethylphenyl)pyridine
• SMILES: CC(C)(C)c1ccc(N2c3ccc(-c4ccccn4)[c-]c3Oc3ccccc32)cc1.CC(C)(C)c1ccc(N2c3ccc(-c4ccccn4)[c-]c3Oc3ccccc32)cc1.CO.CO.Cc1[c-]c(-c2ccccn2)cc(C)c1C.Cc1cc(-c2ccccn2)cc(C)c1C.[Ir].[Ir]
• InChI: InChI=1S/2C27H23N2O.C14H15N.C14H14N.2CH4O.2Ir/c2*1-27(2,3)20-12-14-21(15-13-20)29-23-9-4-5-10-25(23)30-26-18-19(11-16-24(26)29)22-8-6-7-17-28-22;2*1-10-8-13(9-11(2)12(10)3)14-6-4-5-7-15-14;2*1-2;;/h2*4-17H,1-3H3;4-9H,1-3H3;4-8H,1-3H3;2*2H,1H3;;/q2*-1;;-1
• InChIKey: FKVSYMIGLLGAGG-UHFFFAOYSA-N
• XLogP: 21.20
• TPSA: 116.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1625.06
LogP ≤ 5	21.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide);bis(iridium);methanol;2-(3,4,5-trimethylbenzene-6-id-1-yl)pyridine;2-(3,4,5-trimethylphenyl)pyridine?

The IUPAC name of bis(10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide);bis(iridium);methanol;2-(3,4,5-trimethylbenzene-6-id-1-yl)pyridine;2-(3,4,5-trimethylphenyl)pyridine (CID 158230508) is bis(10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide);bis(iridium);methanol;2-(3,4,5-trimethylbenzene-6-id-1-yl)pyridine;2-(3,4,5-trimethylphenyl)pyridine.

What is the SMILES notation for bis(10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide);bis(iridium);methanol;2-(3,4,5-trimethylbenzene-6-id-1-yl)pyridine;2-(3,4,5-trimethylphenyl)pyridine?

The canonical SMILES for bis(10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide);bis(iridium);methanol;2-(3,4,5-trimethylbenzene-6-id-1-yl)pyridine;2-(3,4,5-trimethylphenyl)pyridine is CC(C)(C)c1ccc(N2c3ccc(-c4ccccn4)[c-]c3Oc3ccccc32)cc1.CC(C)(C)c1ccc(N2c3ccc(-c4ccccn4)[c-]c3Oc3ccccc32)cc1.CO.CO.Cc1[c-]c(-c2ccccn2)cc(C)c1C.Cc1cc(-c2ccccn2)cc(C)c1C.[Ir].[Ir].

What is the InChIKey of bis(10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide);bis(iridium);methanol;2-(3,4,5-trimethylbenzene-6-id-1-yl)pyridine;2-(3,4,5-trimethylphenyl)pyridine?

The InChIKey is FKVSYMIGLLGAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H23N2O.C14H15N.C14H14N.2CH4O.2Ir/c2*1-27(2,3)20-12-14-21(15-13-20)29-23-9-4-5-10-25(23)30-26-18-19(11-16-24(26)29)22-8-6-7-17-28-22;2*1-10-8-13(9-11(2)12(10)3)14-6-4-5-7-15-14;2*1-2;;/h2*4-17H,1-3H3;4-9H,1-3H3;4-8H,1-3H3;2*2H,1H3;;/q2*-1;;-1;;;;.

What are the key properties of bis(10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide);bis(iridium);methanol;2-(3,4,5-trimethylbenzene-6-id-1-yl)pyridine;2-(3,4,5-trimethylphenyl)pyridine?

bis(10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide);bis(iridium);methanol;2-(3,4,5-trimethylbenzene-6-id-1-yl)pyridine;2-(3,4,5-trimethylphenyl)pyridine has a molecular weight of 1625.06 g/mol, XLogP of 21.20, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide);bis(iridium);methanol;2-(3,4,5-trimethylbenzene-6-id-1-yl)pyridine;2-(3,4,5-trimethylphenyl)pyridine is sourced from PubChem (CID 158230508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).