(Z)-4-hydroxypent-3-en-2-one;iridium;bis(triphenyl-(4-pyridin-2-ylbenzene-5-id-1-yl)silane)

C63H52IrN2O2Si2-2 — CID 139253827

About (Z)-4-hydroxypent-3-en-2-one;iridium;bis(triphenyl-(4-pyridin-2-ylbenzene-5-id-1-yl)silane)

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(triphenyl-(4-pyridin-2-ylbenzene-5-id-1-yl)silane) (PubChem CID 139253827) has the molecular formula C63H52IrN2O2Si2-2 and a molecular weight of 1117.51 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(triphenyl-(4-pyridin-2-ylbenzene-5-id-1-yl)silane).

Molecular Properties

• Compound Name: (Z)-4-hydroxypent-3-en-2-one;iridium;bis(triphenyl-(4-pyridin-2-ylbenzene-5-id-1-yl)silane)
• PubChem CID: 139253827
• Molecular Formula: C63H52IrN2O2Si2-2
• Molecular Weight: 1117.51 g/mol
• Exact Mass: 1117.32
• IUPAC Name: (Z)-4-hydroxypent-3-en-2-one;iridium;bis(triphenyl-(4-pyridin-2-ylbenzene-5-id-1-yl)silane)
• SMILES: CC(=O)/C=C(/C)O.[Ir].[c-]1cc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1-c1ccccn1.[c-]1cc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1-c1ccccn1
• InChI: InChI=1S/2C29H22NSi.C5H8O2.Ir/c2*1-4-12-25(13-5-1)31(26-14-6-2-7-15-26,27-16-8-3-9-17-27)28-21-19-24(20-22-28)29-18-10-11-23-30-29;1-4(6)3-5(2)7;/h2*1-19,21-23H;3,6H,1-2H3;/q2*-1;;/b;;4-3-
• InChIKey: QAXCWHDNSIFYKE-DVACKJPTSA-N
• XLogP: 8.89
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1117.51
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(triphenyl-(4-pyridin-2-ylbenzene-5-id-1-yl)silane)?

The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(triphenyl-(4-pyridin-2-ylbenzene-5-id-1-yl)silane) (CID 139253827) is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(triphenyl-(4-pyridin-2-ylbenzene-5-id-1-yl)silane).

What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(triphenyl-(4-pyridin-2-ylbenzene-5-id-1-yl)silane)?

The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(triphenyl-(4-pyridin-2-ylbenzene-5-id-1-yl)silane) is CC(=O)/C=C(/C)O.[Ir].[c-]1cc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1-c1ccccn1.[c-]1cc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1-c1ccccn1.

What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(triphenyl-(4-pyridin-2-ylbenzene-5-id-1-yl)silane)?

The InChIKey is QAXCWHDNSIFYKE-DVACKJPTSA-N. The full InChI is InChI=1S/2C29H22NSi.C5H8O2.Ir/c2*1-4-12-25(13-5-1)31(26-14-6-2-7-15-26,27-16-8-3-9-17-27)28-21-19-24(20-22-28)29-18-10-11-23-30-29;1-4(6)3-5(2)7;/h2*1-19,21-23H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.

What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(triphenyl-(4-pyridin-2-ylbenzene-5-id-1-yl)silane)?

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(triphenyl-(4-pyridin-2-ylbenzene-5-id-1-yl)silane) has a molecular weight of 1117.51 g/mol, XLogP of 8.89, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(triphenyl-(4-pyridin-2-ylbenzene-5-id-1-yl)silane) is sourced from PubChem (CID 139253827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).