tris(iridium);tris(10H-isochromeno[4,3-b]pyridin-10-id-6-one);pent-2-ene-2,4-diol;bis(2-phenylpyridine)

C63H44Ir3N5O8-5 — CID 162299136

About tris(iridium);tris(10H-isochromeno[4,3-b]pyridin-10-id-6-one);pent-2-ene-2,4-diol;bis(2-phenylpyridine)

tris(iridium);tris(10H-isochromeno[4,3-b]pyridin-10-id-6-one);pent-2-ene-2,4-diol;bis(2-phenylpyridine) (PubChem CID 162299136) has the molecular formula C63H44Ir3N5O8-5 and a molecular weight of 1575.72 g/mol. Its IUPAC name is tris(iridium);tris(10H-isochromeno[4,3-b]pyridin-10-id-6-one);pent-2-ene-2,4-diol;bis(2-phenylpyridine).

Molecular Properties

• Compound Name: tris(iridium);tris(10H-isochromeno[4,3-b]pyridin-10-id-6-one);pent-2-ene-2,4-diol;bis(2-phenylpyridine)
• PubChem CID: 162299136
• Molecular Formula: C63H44Ir3N5O8-5
• Molecular Weight: 1575.72 g/mol
• Exact Mass: 1577.21
• IUPAC Name: tris(iridium);tris(10H-isochromeno[4,3-b]pyridin-10-id-6-one);pent-2-ene-2,4-diol;bis(2-phenylpyridine)
• SMILES: CC(O)=CC(C)O.O=c1oc2cccnc2c2[c-]cccc12.O=c1oc2cccnc2c2[c-]cccc12.O=c1oc2cccnc2c2[c-]cccc12.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/3C12H6NO2.2C11H8N.C5H10O2.3Ir/c3*14-12-9-5-2-1-4-8(9)11-10(15-12)6-3-7-13-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;;/h3*1-3,5-7H;2*1-6,8-9H;3-4,6-7H,1-2H3;;;/q5*-1
• InChIKey: CNQAQAYSHLJXGS-UHFFFAOYSA-N
• XLogP: 12.34
• TPSA: 195.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1575.72
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(iridium);tris(10H-isochromeno[4,3-b]pyridin-10-id-6-one);pent-2-ene-2,4-diol;bis(2-phenylpyridine)?

The IUPAC name of tris(iridium);tris(10H-isochromeno[4,3-b]pyridin-10-id-6-one);pent-2-ene-2,4-diol;bis(2-phenylpyridine) (CID 162299136) is tris(iridium);tris(10H-isochromeno[4,3-b]pyridin-10-id-6-one);pent-2-ene-2,4-diol;bis(2-phenylpyridine).

What is the SMILES notation for tris(iridium);tris(10H-isochromeno[4,3-b]pyridin-10-id-6-one);pent-2-ene-2,4-diol;bis(2-phenylpyridine)?

The canonical SMILES for tris(iridium);tris(10H-isochromeno[4,3-b]pyridin-10-id-6-one);pent-2-ene-2,4-diol;bis(2-phenylpyridine) is CC(O)=CC(C)O.O=c1oc2cccnc2c2[c-]cccc12.O=c1oc2cccnc2c2[c-]cccc12.O=c1oc2cccnc2c2[c-]cccc12.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of tris(iridium);tris(10H-isochromeno[4,3-b]pyridin-10-id-6-one);pent-2-ene-2,4-diol;bis(2-phenylpyridine)?

The InChIKey is CNQAQAYSHLJXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H6NO2.2C11H8N.C5H10O2.3Ir/c3*14-12-9-5-2-1-4-8(9)11-10(15-12)6-3-7-13-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;;/h3*1-3,5-7H;2*1-6,8-9H;3-4,6-7H,1-2H3;;;/q5*-1;;;;.

What are the key properties of tris(iridium);tris(10H-isochromeno[4,3-b]pyridin-10-id-6-one);pent-2-ene-2,4-diol;bis(2-phenylpyridine)?

tris(iridium);tris(10H-isochromeno[4,3-b]pyridin-10-id-6-one);pent-2-ene-2,4-diol;bis(2-phenylpyridine) has a molecular weight of 1575.72 g/mol, XLogP of 12.34, 3 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tris(iridium);tris(10H-isochromeno[4,3-b]pyridin-10-id-6-one);pent-2-ene-2,4-diol;bis(2-phenylpyridine) is sourced from PubChem (CID 162299136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).