1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,5,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;tris(iridium)

C90H42F27Ir3N6O6-3 — CID 159505052

IUPAC1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,5,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;tris(iridium)
SMILESCc1c(C(F)(F)F)cc(C(F)(F)F)c(C(F)(F)F)c1Oc1nnc(-c2[c-]c3ccccc3o2)c2cc3ccccc3cc12.Cc1c(Oc2nnc(-c3[c-]c4ccccc4o3)c3cc4ccccc4cc23)c(C(F)(F)F)cc(C(F)(F)F)c1C(F)(F)F.Cc1c(Oc2nnc(-c3[c-]c4ccccc4o3)c3cc4ccccc4cc23)cc(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F.[Ir].[Ir].[Ir]
InChIInChI=1S/3C30H14F9N2O2.3Ir/c1-14-24(30(37,38)39)20(28(31,32)33)13-21(29(34,35)36)26(14)43-27-19-11-16-7-3-2-6-15(16)10-18(19)25(40-41-27)23-12-17-8-4-5-9-22(17)42-23;1-14-22(13-20(28(31,32)33)25(30(37,38)39)24(14)29(34,35)36)43-27-19-11-16-7-3-2-6-15(16)10-18(19)26(40-41-27)23-12-17-8-4-5-9-21(17)42-23;1-14-20(28(31,32)33)13-21(29(34,35)36)24(30(37,38)39)26(14)43-27-19-11-16-7-3-2-6-15(16)10-18(19)25(40-41-27)23-12-17-8-4-5-9-22(17)42-23;;;/h3*2-11,13H,1H3;;;/q3*-1;;;
InChIKeyBSMSKZYDMYRHBL-UHFFFAOYSA-N
MW2392.96 g/mol
LogP30.45
Rot. Bonds9

About 1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,5,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;tris(iridium)

1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,5,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;tris(iridium) (PubChem CID 159505052) has the molecular formula C90H42F27Ir3N6O6-3 and a molecular weight of 2392.96 g/mol. Its IUPAC name is 1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,5,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;tris(iridium).

Molecular Properties

Compound Name1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,5,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;tris(iridium)
PubChem CID159505052
Molecular FormulaC90H42F27Ir3N6O6-3
Molecular Weight2392.96 g/mol
Exact Mass2394.16
IUPAC Name1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,5,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;tris(iridium)
SMILESCc1c(C(F)(F)F)cc(C(F)(F)F)c(C(F)(F)F)c1Oc1nnc(-c2[c-]c3ccccc3o2)c2cc3ccccc3cc12.Cc1c(Oc2nnc(-c3[c-]c4ccccc4o3)c3cc4ccccc4cc23)c(C(F)(F)F)cc(C(F)(F)F)c1C(F)(F)F.Cc1c(Oc2nnc(-c3[c-]c4ccccc4o3)c3cc4ccccc4cc23)cc(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F.[Ir].[Ir].[Ir]
InChIInChI=1S/3C30H14F9N2O2.3Ir/c1-14-24(30(37,38)39)20(28(31,32)33)13-21(29(34,35)36)26(14)43-27-19-11-16-7-3-2-6-15(16)10-18(19)25(40-41-27)23-12-17-8-4-5-9-22(17)42-23;1-14-22(13-20(28(31,32)33)25(30(37,38)39)24(14)29(34,35)36)43-27-19-11-16-7-3-2-6-15(16)10-18(19)26(40-41-27)23-12-17-8-4-5-9-21(17)42-23;1-14-20(28(31,32)33)13-21(29(34,35)36)24(30(37,38)39)26(14)43-27-19-11-16-7-3-2-6-15(16)10-18(19)25(40-41-27)23-12-17-8-4-5-9-22(17)42-23;;;/h3*2-11,13H,1H3;;;/q3*-1;;;
InChIKeyBSMSKZYDMYRHBL-UHFFFAOYSA-N
XLogP30.45
TPSA144.45 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002392.96
LogP ≤ 530.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,5,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;tris(iridium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,5,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;tris(iridium)?
The IUPAC name of 1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,5,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;tris(iridium) (CID 159505052) is 1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,5,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;tris(iridium).
What is the SMILES notation for 1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,5,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;tris(iridium)?
The canonical SMILES for 1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,5,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;tris(iridium) is Cc1c(C(F)(F)F)cc(C(F)(F)F)c(C(F)(F)F)c1Oc1nnc(-c2[c-]c3ccccc3o2)c2cc3ccccc3cc12.Cc1c(Oc2nnc(-c3[c-]c4ccccc4o3)c3cc4ccccc4cc23)c(C(F)(F)F)cc(C(F)(F)F)c1C(F)(F)F.Cc1c(Oc2nnc(-c3[c-]c4ccccc4o3)c3cc4ccccc4cc23)cc(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F.[Ir].[Ir].[Ir].
What is the InChIKey of 1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,5,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;tris(iridium)?
The InChIKey is BSMSKZYDMYRHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C30H14F9N2O2.3Ir/c1-14-24(30(37,38)39)20(28(31,32)33)13-21(29(34,35)36)26(14)43-27-19-11-16-7-3-2-6-15(16)10-18(19)25(40-41-27)23-12-17-8-4-5-9-22(17)42-23;1-14-22(13-20(28(31,32)33)25(30(37,38)39)24(14)29(34,35)36)43-27-19-11-16-7-3-2-6-15(16)10-18(19)26(40-41-27)23-12-17-8-4-5-9-21(17)42-23;1-14-20(28(31,32)33)13-21(29(34,35)36)24(30(37,38)39)26(14)43-27-19-11-16-7-3-2-6-15(16)10-18(19)25(40-41-27)23-12-17-8-4-5-9-22(17)42-23;;;/h3*2-11,13H,1H3;;;/q3*-1;;;.
What are the key properties of 1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,5,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;tris(iridium)?
1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,5,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;tris(iridium) has a molecular weight of 2392.96 g/mol, XLogP of 30.45, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,5,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;tris(iridium) is sourced from PubChem (CID 159505052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).