4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;iridium;4-pyridin-2-yl-3H-xanthen-3-id-9-one

C39H30IrN2O2-2 — CID 171590578

About 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;iridium;4-pyridin-2-yl-3H-xanthen-3-id-9-one

4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;iridium;4-pyridin-2-yl-3H-xanthen-3-id-9-one (PubChem CID 171590578) has the molecular formula C39H30IrN2O2-2 and a molecular weight of 750.90 g/mol. Its IUPAC name is 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;iridium;4-pyridin-2-yl-3H-xanthen-3-id-9-one.

Molecular Properties

• Compound Name: 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;iridium;4-pyridin-2-yl-3H-xanthen-3-id-9-one
• PubChem CID: 171590578
• Molecular Formula: C39H30IrN2O2-2
• Molecular Weight: 750.90 g/mol
• Exact Mass: 751.19
• IUPAC Name: 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;iridium;4-pyridin-2-yl-3H-xanthen-3-id-9-one
• SMILES: CC(C)(C)c1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.O=c1c2ccccc2oc2c(-c3ccccn3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C21H20N.C18H10NO2.Ir/c1-21(2,3)19-12-13-22-20(15-19)18-11-7-10-17(14-18)16-8-5-4-6-9-16;20-17-13-6-1-2-10-16(13)21-18-12(7-5-8-14(17)18)15-9-3-4-11-19-15;/h4-10,12-15H,1-3H3;1-6,8-11H;/q2*-1
• InChIKey: KNXNPYVFTSVGEJ-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 55.99 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.90
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;iridium;4-pyridin-2-yl-3H-xanthen-3-id-9-one?

The IUPAC name of 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;iridium;4-pyridin-2-yl-3H-xanthen-3-id-9-one (CID 171590578) is 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;iridium;4-pyridin-2-yl-3H-xanthen-3-id-9-one.

What is the SMILES notation for 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;iridium;4-pyridin-2-yl-3H-xanthen-3-id-9-one?

The canonical SMILES for 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;iridium;4-pyridin-2-yl-3H-xanthen-3-id-9-one is CC(C)(C)c1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.O=c1c2ccccc2oc2c(-c3ccccn3)[c-]ccc12.[Ir].

What is the InChIKey of 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;iridium;4-pyridin-2-yl-3H-xanthen-3-id-9-one?

The InChIKey is KNXNPYVFTSVGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N.C18H10NO2.Ir/c1-21(2,3)19-12-13-22-20(15-19)18-11-7-10-17(14-18)16-8-5-4-6-9-16;20-17-13-6-1-2-10-16(13)21-18-12(7-5-8-14(17)18)15-9-3-4-11-19-15;/h4-10,12-15H,1-3H3;1-6,8-11H;/q2*-1;.

What are the key properties of 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;iridium;4-pyridin-2-yl-3H-xanthen-3-id-9-one?

4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;iridium;4-pyridin-2-yl-3H-xanthen-3-id-9-one has a molecular weight of 750.90 g/mol, XLogP of 9.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;iridium;4-pyridin-2-yl-3H-xanthen-3-id-9-one is sourced from PubChem (CID 171590578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).