(Z)-4-hydroxypent-3-en-2-one;iridium;3-phenylindeno[2,1-f]quinolin-11-one

C27H20IrNO3- — CID 154625724

About (Z)-4-hydroxypent-3-en-2-one;iridium;3-phenylindeno[2,1-f]quinolin-11-one

(Z)-4-hydroxypent-3-en-2-one;iridium;3-phenylindeno[2,1-f]quinolin-11-one (PubChem CID 154625724) has the molecular formula C27H20IrNO3- and a molecular weight of 598.68 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;3-phenylindeno[2,1-f]quinolin-11-one.

Molecular Properties

• Compound Name: (Z)-4-hydroxypent-3-en-2-one;iridium;3-phenylindeno[2,1-f]quinolin-11-one
• PubChem CID: 154625724
• Molecular Formula: C27H20IrNO3-
• Molecular Weight: 598.68 g/mol
• Exact Mass: 599.11
• IUPAC Name: (Z)-4-hydroxypent-3-en-2-one;iridium;3-phenylindeno[2,1-f]quinolin-11-one
• SMILES: CC(=O)/C=C(/C)O.O=C1c2ccccc2-c2ccc3nc(-c4[c-]cccc4)ccc3c21.[Ir]
• InChI: InChI=1S/C22H12NO.C5H8O2.Ir/c24-22-17-9-5-4-8-15(17)16-10-13-20-18(21(16)22)11-12-19(23-20)14-6-2-1-3-7-14;1-4(6)3-5(2)7;/h1-6,8-13H;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: VRURVOMIENEGIV-LWFKIUJUSA-N
• XLogP: 5.95
• TPSA: 67.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.68
LogP ≤ 5	5.95
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;3-phenylindeno[2,1-f]quinolin-11-one?

The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;3-phenylindeno[2,1-f]quinolin-11-one (CID 154625724) is (Z)-4-hydroxypent-3-en-2-one;iridium;3-phenylindeno[2,1-f]quinolin-11-one.

What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;3-phenylindeno[2,1-f]quinolin-11-one?

The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;3-phenylindeno[2,1-f]quinolin-11-one is CC(=O)/C=C(/C)O.O=C1c2ccccc2-c2ccc3nc(-c4[c-]cccc4)ccc3c21.[Ir].

What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;3-phenylindeno[2,1-f]quinolin-11-one?

The InChIKey is VRURVOMIENEGIV-LWFKIUJUSA-N. The full InChI is InChI=1S/C22H12NO.C5H8O2.Ir/c24-22-17-9-5-4-8-15(17)16-10-13-20-18(21(16)22)11-12-19(23-20)14-6-2-1-3-7-14;1-4(6)3-5(2)7;/h1-6,8-13H;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;3-phenylindeno[2,1-f]quinolin-11-one?

(Z)-4-hydroxypent-3-en-2-one;iridium;3-phenylindeno[2,1-f]quinolin-11-one has a molecular weight of 598.68 g/mol, XLogP of 5.95, 2 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;3-phenylindeno[2,1-f]quinolin-11-one is sourced from PubChem (CID 154625724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).