3-(3H-dibenzofuran-3-id-2-yloxy)-1-phenylisoquinoline;1-(3H-dibenzofuran-3-id-2-yl)-3-(phenoxy)isoquinoline;1-(3H-dibenzofuran-3-id-4-yl)-3-(phenoxy)isoquinoline;tris(2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);tris(iridium(3+))

C135H90Ir3N9O6 — CID 159918282

About 3-(3H-dibenzofuran-3-id-2-yloxy)-1-phenylisoquinoline;1-(3H-dibenzofuran-3-id-2-yl)-3-(phenoxy)isoquinoline;1-(3H-dibenzofuran-3-id-4-yl)-3-(phenoxy)isoquinoline;tris(2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);tris(iridium(3+))

3-(3H-dibenzofuran-3-id-2-yloxy)-1-phenylisoquinoline;1-(3H-dibenzofuran-3-id-2-yl)-3-(phenoxy)isoquinoline;1-(3H-dibenzofuran-3-id-4-yl)-3-(phenoxy)isoquinoline;tris(2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);tris(iridium(3+)) (PubChem CID 159918282) has the molecular formula C135H90Ir3N9O6 and a molecular weight of 2510.91 g/mol. Its IUPAC name is 3-(3H-dibenzofuran-3-id-2-yloxy)-1-phenylisoquinoline;1-(3H-dibenzofuran-3-id-2-yl)-3-(phenoxy)isoquinoline;1-(3H-dibenzofuran-3-id-4-yl)-3-(phenoxy)isoquinoline;tris(2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);tris(iridium(3+)).

Molecular Properties

• Compound Name: 3-(3H-dibenzofuran-3-id-2-yloxy)-1-phenylisoquinoline;1-(3H-dibenzofuran-3-id-2-yl)-3-(phenoxy)isoquinoline;1-(3H-dibenzofuran-3-id-4-yl)-3-(phenoxy)isoquinoline;tris(2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);tris(iridium(3+))
• PubChem CID: 159918282
• Molecular Formula: C135H90Ir3N9O6
• Molecular Weight: 2510.91 g/mol
• Exact Mass: 2511.59
• IUPAC Name: 3-(3H-dibenzofuran-3-id-2-yloxy)-1-phenylisoquinoline;1-(3H-dibenzofuran-3-id-2-yl)-3-(phenoxy)isoquinoline;1-(3H-dibenzofuran-3-id-4-yl)-3-(phenoxy)isoquinoline;tris(2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);tris(iridium(3+))
• SMILES: Cc1cc(C)c(-c2ccccn2)[c-]c1-c1ccccn1.Cc1cc(C)c(-c2ccccn2)[c-]c1-c1ccccn1.Cc1cc(C)c(-c2ccccn2)[c-]c1-c1ccccn1.[Ir+3].[Ir+3].[Ir+3].[c-]1cc2oc3ccccc3c2cc1Oc1cc2ccccc2c(-c2[c-]cccc2)n1.[c-]1ccccc1Oc1cc2ccccc2c(-c2[c-]cc3oc4ccccc4c3c2)n1.[c-]1ccccc1Oc1cc2ccccc2c(-c2[c-]ccc3c2oc2ccccc23)n1
• InChI: InChI=1S/3C27H15NO2.3C18H15N2.3Ir/c1-2-10-19(11-3-1)29-25-17-18-9-4-5-12-20(18)26(28-25)23-15-8-14-22-21-13-6-7-16-24(21)30-27(22)23;1-2-9-20(10-3-1)29-26-17-18-8-4-5-11-21(18)27(28-26)19-14-15-25-23(16-19)22-12-6-7-13-24(22)30-25;1-2-8-18(9-3-1)27-21-11-5-4-10-19(21)16-26(28-27)29-20-14-15-25-23(17-20)22-12-6-7-13-24(22)30-25;3*1-13-11-14(2)16(18-8-4-6-10-20-18)12-15(13)17-7-3-5-9-19-17;;;/h1-10,12-14,16-17H;1-9,11-13,15-17H;1-8,10-13,15-17H;3*3-11H,1-2H3;;;/q3*-2;3*-1;3*+3
• InChIKey: QYHLPXXEORRAIH-UHFFFAOYSA-N
• XLogP: 34.26
• TPSA: 183.12 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2510.91
LogP ≤ 5	34.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3H-dibenzofuran-3-id-2-yloxy)-1-phenylisoquinoline;1-(3H-dibenzofuran-3-id-2-yl)-3-(phenoxy)isoquinoline;1-(3H-dibenzofuran-3-id-4-yl)-3-(phenoxy)isoquinoline;tris(2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);tris(iridium(3+))?

The IUPAC name of 3-(3H-dibenzofuran-3-id-2-yloxy)-1-phenylisoquinoline;1-(3H-dibenzofuran-3-id-2-yl)-3-(phenoxy)isoquinoline;1-(3H-dibenzofuran-3-id-4-yl)-3-(phenoxy)isoquinoline;tris(2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);tris(iridium(3+)) (CID 159918282) is 3-(3H-dibenzofuran-3-id-2-yloxy)-1-phenylisoquinoline;1-(3H-dibenzofuran-3-id-2-yl)-3-(phenoxy)isoquinoline;1-(3H-dibenzofuran-3-id-4-yl)-3-(phenoxy)isoquinoline;tris(2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);tris(iridium(3+)).

What is the SMILES notation for 3-(3H-dibenzofuran-3-id-2-yloxy)-1-phenylisoquinoline;1-(3H-dibenzofuran-3-id-2-yl)-3-(phenoxy)isoquinoline;1-(3H-dibenzofuran-3-id-4-yl)-3-(phenoxy)isoquinoline;tris(2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);tris(iridium(3+))?

The canonical SMILES for 3-(3H-dibenzofuran-3-id-2-yloxy)-1-phenylisoquinoline;1-(3H-dibenzofuran-3-id-2-yl)-3-(phenoxy)isoquinoline;1-(3H-dibenzofuran-3-id-4-yl)-3-(phenoxy)isoquinoline;tris(2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);tris(iridium(3+)) is Cc1cc(C)c(-c2ccccn2)[c-]c1-c1ccccn1.Cc1cc(C)c(-c2ccccn2)[c-]c1-c1ccccn1.Cc1cc(C)c(-c2ccccn2)[c-]c1-c1ccccn1.[Ir+3].[Ir+3].[Ir+3].[c-]1cc2oc3ccccc3c2cc1Oc1cc2ccccc2c(-c2[c-]cccc2)n1.[c-]1ccccc1Oc1cc2ccccc2c(-c2[c-]cc3oc4ccccc4c3c2)n1.[c-]1ccccc1Oc1cc2ccccc2c(-c2[c-]ccc3c2oc2ccccc23)n1.

What is the InChIKey of 3-(3H-dibenzofuran-3-id-2-yloxy)-1-phenylisoquinoline;1-(3H-dibenzofuran-3-id-2-yl)-3-(phenoxy)isoquinoline;1-(3H-dibenzofuran-3-id-4-yl)-3-(phenoxy)isoquinoline;tris(2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);tris(iridium(3+))?

The InChIKey is QYHLPXXEORRAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C27H15NO2.3C18H15N2.3Ir/c1-2-10-19(11-3-1)29-25-17-18-9-4-5-12-20(18)26(28-25)23-15-8-14-22-21-13-6-7-16-24(21)30-27(22)23;1-2-9-20(10-3-1)29-26-17-18-8-4-5-11-21(18)27(28-26)19-14-15-25-23(16-19)22-12-6-7-13-24(22)30-25;1-2-8-18(9-3-1)27-21-11-5-4-10-19(21)16-26(28-27)29-20-14-15-25-23(17-20)22-12-6-7-13-24(22)30-25;3*1-13-11-14(2)16(18-8-4-6-10-20-18)12-15(13)17-7-3-5-9-19-17;;;/h1-10,12-14,16-17H;1-9,11-13,15-17H;1-8,10-13,15-17H;3*3-11H,1-2H3;;;/q3*-2;3*-1;3*+3.

What are the key properties of 3-(3H-dibenzofuran-3-id-2-yloxy)-1-phenylisoquinoline;1-(3H-dibenzofuran-3-id-2-yl)-3-(phenoxy)isoquinoline;1-(3H-dibenzofuran-3-id-4-yl)-3-(phenoxy)isoquinoline;tris(2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);tris(iridium(3+))?

3-(3H-dibenzofuran-3-id-2-yloxy)-1-phenylisoquinoline;1-(3H-dibenzofuran-3-id-2-yl)-3-(phenoxy)isoquinoline;1-(3H-dibenzofuran-3-id-4-yl)-3-(phenoxy)isoquinoline;tris(2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);tris(iridium(3+)) has a molecular weight of 2510.91 g/mol, XLogP of 34.26, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3H-dibenzofuran-3-id-2-yloxy)-1-phenylisoquinoline;1-(3H-dibenzofuran-3-id-2-yl)-3-(phenoxy)isoquinoline;1-(3H-dibenzofuran-3-id-4-yl)-3-(phenoxy)isoquinoline;tris(2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);tris(iridium(3+)) is sourced from PubChem (CID 159918282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).