2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol;1-(3H-dibenzofuran-3-id-4-yl)-3-(2-methylpropyl)-2H-imidazol-2-ide;iridium

C28H34IrN2O3-2 — CID 170528504

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol;1-(3H-dibenzofuran-3-id-4-yl)-3-(2-methylpropyl)-2H-imidazol-2-ide;iridium

2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol;1-(3H-dibenzofuran-3-id-4-yl)-3-(2-methylpropyl)-2H-imidazol-2-ide;iridium (PubChem CID 170528504) has the molecular formula C28H34IrN2O3-2 and a molecular weight of 638.81 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol;1-(3H-dibenzofuran-3-id-4-yl)-3-(2-methylpropyl)-2H-imidazol-2-ide;iridium.

Molecular Properties

• Compound Name: 2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol;1-(3H-dibenzofuran-3-id-4-yl)-3-(2-methylpropyl)-2H-imidazol-2-ide;iridium
• PubChem CID: 170528504
• Molecular Formula: C28H34IrN2O3-2
• Molecular Weight: 638.81 g/mol
• Exact Mass: 639.22
• IUPAC Name: 2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol;1-(3H-dibenzofuran-3-id-4-yl)-3-(2-methylpropyl)-2H-imidazol-2-ide;iridium
• SMILES: CC(C)CN1C=CN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.OC1CCCC2CCC(O)C12.[Ir]
• InChI: InChI=1S/C19H18N2O.C9H16O2.Ir/c1-14(2)12-20-10-11-21(13-20)17-8-5-7-16-15-6-3-4-9-18(15)22-19(16)17;10-7-3-1-2-6-4-5-8(11)9(6)7;/h3-7,9-11,13-14H,12H2,1-2H3;6-11H,1-5H2;/q-2
• InChIKey: YBDCYMYAQIYHEW-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 60.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.81
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol;1-(3H-dibenzofuran-3-id-4-yl)-3-(2-methylpropyl)-2H-imidazol-2-ide;iridium?

The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol;1-(3H-dibenzofuran-3-id-4-yl)-3-(2-methylpropyl)-2H-imidazol-2-ide;iridium (CID 170528504) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol;1-(3H-dibenzofuran-3-id-4-yl)-3-(2-methylpropyl)-2H-imidazol-2-ide;iridium.

What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol;1-(3H-dibenzofuran-3-id-4-yl)-3-(2-methylpropyl)-2H-imidazol-2-ide;iridium?

The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol;1-(3H-dibenzofuran-3-id-4-yl)-3-(2-methylpropyl)-2H-imidazol-2-ide;iridium is CC(C)CN1C=CN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.OC1CCCC2CCC(O)C12.[Ir].

What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol;1-(3H-dibenzofuran-3-id-4-yl)-3-(2-methylpropyl)-2H-imidazol-2-ide;iridium?

The InChIKey is YBDCYMYAQIYHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O.C9H16O2.Ir/c1-14(2)12-20-10-11-21(13-20)17-8-5-7-16-15-6-3-4-9-18(15)22-19(16)17;10-7-3-1-2-6-4-5-8(11)9(6)7;/h3-7,9-11,13-14H,12H2,1-2H3;6-11H,1-5H2;/q-2;;.

What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol;1-(3H-dibenzofuran-3-id-4-yl)-3-(2-methylpropyl)-2H-imidazol-2-ide;iridium?

2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol;1-(3H-dibenzofuran-3-id-4-yl)-3-(2-methylpropyl)-2H-imidazol-2-ide;iridium has a molecular weight of 638.81 g/mol, XLogP of 5.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol;1-(3H-dibenzofuran-3-id-4-yl)-3-(2-methylpropyl)-2H-imidazol-2-ide;iridium is sourced from PubChem (CID 170528504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).