[(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)hexa-2,4-dienylidene]azanide;iridium(3+);5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine

C53H47IrN2O — CID 166502960

About [(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)hexa-2,4-dienylidene]azanide;iridium(3+);5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine

[(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)hexa-2,4-dienylidene]azanide;iridium(3+);5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine (PubChem CID 166502960) has the molecular formula C53H47IrN2O and a molecular weight of 931.26 g/mol. Its IUPAC name is [(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)hexa-2,4-dienylidene]azanide;iridium(3+);5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: [(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)hexa-2,4-dienylidene]azanide;iridium(3+);5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine
• PubChem CID: 166502960
• Molecular Formula: C53H47IrN2O
• Molecular Weight: 931.26 g/mol
• Exact Mass: 931.40
• IUPAC Name: [(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)hexa-2,4-dienylidene]azanide;iridium(3+);5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine
• SMILES: [2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3C([2H])([2H])[2H])c2)nc1.[2H]C([2H])(c1ccc(C(=C/C=[N-])/C=C(\C)c2[c-]ccc3c2oc2c4ccccc4ccc32)cc1)C(C)(C)C.[Ir+3]
• InChI: InChI=1S/C33H29NO.C20H18N.Ir/c1-22(20-26(18-19-34)24-14-12-23(13-15-24)21-33(2,3)4)27-10-7-11-29-30-17-16-25-8-5-6-9-28(25)32(30)35-31(27)29;1-14-8-11-20(21-13-14)17-10-9-16(3)19(12-17)18-7-5-4-6-15(18)2;/h5-9,11-20H,21H2,1-4H3;4-9,11-13H,1-3H3;/q-2;-1;+3/b22-20+,26-18+;;/i21D2;1D3,2D3,3D3
• InChIKey: UTDOSLSJEVFQSJ-AXBCOOTGSA-N
• XLogP: 14.39
• TPSA: 48.33 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.26
LogP ≤ 5	14.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)hexa-2,4-dienylidene]azanide;iridium(3+);5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine?

The IUPAC name of [(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)hexa-2,4-dienylidene]azanide;iridium(3+);5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine (CID 166502960) is [(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)hexa-2,4-dienylidene]azanide;iridium(3+);5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine.

What is the SMILES notation for [(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)hexa-2,4-dienylidene]azanide;iridium(3+);5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine?

The canonical SMILES for [(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)hexa-2,4-dienylidene]azanide;iridium(3+);5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine is [2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3C([2H])([2H])[2H])c2)nc1.[2H]C([2H])(c1ccc(C(=C/C=[N-])/C=C(\C)c2[c-]ccc3c2oc2c4ccccc4ccc32)cc1)C(C)(C)C.[Ir+3].

What is the InChIKey of [(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)hexa-2,4-dienylidene]azanide;iridium(3+);5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine?

The InChIKey is UTDOSLSJEVFQSJ-AXBCOOTGSA-N. The full InChI is InChI=1S/C33H29NO.C20H18N.Ir/c1-22(20-26(18-19-34)24-14-12-23(13-15-24)21-33(2,3)4)27-10-7-11-29-30-17-16-25-8-5-6-9-28(25)32(30)35-31(27)29;1-14-8-11-20(21-13-14)17-10-9-16(3)19(12-17)18-7-5-4-6-15(18)2;/h5-9,11-20H,21H2,1-4H3;4-9,11-13H,1-3H3;/q-2;-1;+3/b22-20+,26-18+;;/i21D2;1D3,2D3,3D3;.

What are the key properties of [(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)hexa-2,4-dienylidene]azanide;iridium(3+);5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine?

[(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)hexa-2,4-dienylidene]azanide;iridium(3+);5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine has a molecular weight of 931.26 g/mol, XLogP of 14.39, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)hexa-2,4-dienylidene]azanide;iridium(3+);5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 166502960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).