(Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine

C33H30IrNO2S- — CID 155628758

About (Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine

(Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine (PubChem CID 155628758) has the molecular formula C33H30IrNO2S- and a molecular weight of 696.89 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine.

Molecular Properties

• Compound Name: (Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine
• PubChem CID: 155628758
• Molecular Formula: C33H30IrNO2S-
• Molecular Weight: 696.89 g/mol
• Exact Mass: 697.16
• IUPAC Name: (Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine
• SMILES: CC(=O)/C=C(/C)O.Cc1cc(C)c(-c2cc3ccc(-c4[c-]ccc(-c5ccccc5)c4)nc3s2)c(C)c1.[Ir]
• InChI: InChI=1S/C28H22NS.C5H8O2.Ir/c1-18-14-19(2)27(20(3)15-18)26-17-24-12-13-25(29-28(24)30-26)23-11-7-10-22(16-23)21-8-5-4-6-9-21;1-4(6)3-5(2)7;/h4-10,12-17H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: MOVKTJCTCJVEFS-LWFKIUJUSA-N
• XLogP: 9.06
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.89
LogP ≤ 5	9.06
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;6-(3-phenylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine?

The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine (CID 155628758) is (Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine.

What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine?

The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine is CC(=O)/C=C(/C)O.Cc1cc(C)c(-c2cc3ccc(-c4[c-]ccc(-c5ccccc5)c4)nc3s2)c(C)c1.[Ir].

What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine?

The InChIKey is MOVKTJCTCJVEFS-LWFKIUJUSA-N. The full InChI is InChI=1S/C28H22NS.C5H8O2.Ir/c1-18-14-19(2)27(20(3)15-18)26-17-24-12-13-25(29-28(24)30-26)23-11-7-10-22(16-23)21-8-5-4-6-9-21;1-4(6)3-5(2)7;/h4-10,12-17H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine?

(Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine has a molecular weight of 696.89 g/mol, XLogP of 9.06, 4 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;6-(3-phenylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine is sourced from PubChem (CID 155628758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).