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

C37H40IrN2O2Si2-2 — CID 139249286

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

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(trimethyl-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethynyl]silane) (PubChem CID 139249286) has the molecular formula C37H40IrN2O2Si2-2 and a molecular weight of 793.13 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(trimethyl-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethynyl]silane).

Molecular Properties

• Compound Name: (Z)-4-hydroxypent-3-en-2-one;iridium;bis(trimethyl-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethynyl]silane)
• PubChem CID: 139249286
• Molecular Formula: C37H40IrN2O2Si2-2
• Molecular Weight: 793.13 g/mol
• Exact Mass: 793.23
• IUPAC Name: (Z)-4-hydroxypent-3-en-2-one;iridium;bis(trimethyl-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethynyl]silane)
• SMILES: CC(=O)/C=C(/C)O.C[Si](C)(C)C#Cc1c[c-]c(-c2ccccn2)cc1.C[Si](C)(C)C#Cc1c[c-]c(-c2ccccn2)cc1.[Ir]
• InChI: InChI=1S/2C16H16NSi.C5H8O2.Ir/c2*1-18(2,3)13-11-14-7-9-15(10-8-14)16-6-4-5-12-17-16;1-4(6)3-5(2)7;/h2*4-9,12H,1-3H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-
• InChIKey: YKAAAPJYUPNBAQ-DVACKJPTSA-N
• XLogP: 8.59
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.13
LogP ≤ 5	8.59
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(trimethyl-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethynyl]silane) (CID 139249286) is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(trimethyl-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethynyl]silane).

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

The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(trimethyl-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethynyl]silane) is CC(=O)/C=C(/C)O.C[Si](C)(C)C#Cc1c[c-]c(-c2ccccn2)cc1.C[Si](C)(C)C#Cc1c[c-]c(-c2ccccn2)cc1.[Ir].

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

The InChIKey is YKAAAPJYUPNBAQ-DVACKJPTSA-N. The full InChI is InChI=1S/2C16H16NSi.C5H8O2.Ir/c2*1-18(2,3)13-11-14-7-9-15(10-8-14)16-6-4-5-12-17-16;1-4(6)3-5(2)7;/h2*4-9,12H,1-3H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.

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

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(trimethyl-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethynyl]silane) has a molecular weight of 793.13 g/mol, XLogP of 8.59, 3 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(trimethyl-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethynyl]silane) is sourced from PubChem (CID 139249286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).