5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

C29H29FIrNO2S- — CID 155626841

About 5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 155626841) has the molecular formula C29H29FIrNO2S- and a molecular weight of 666.84 g/mol. Its IUPAC name is 5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 155626841
• Molecular Formula: C29H29FIrNO2S-
• Molecular Weight: 666.84 g/mol
• Exact Mass: 667.15
• IUPAC Name: 5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.Cc1[c-]c(-c2cc3cc(-c4ccc(F)cc4)sc3cn2)cc(C(C)(C)C)c1.[Ir]
• InChI: InChI=1S/C24H21FNS.C5H8O2.Ir/c1-15-9-17(11-19(10-15)24(2,3)4)21-12-18-13-22(27-23(18)14-26-21)16-5-7-20(25)8-6-16;1-4(6)3-5(2)7;/h5-8,10-14H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: AEPLREUUEUPTQX-LWFKIUJUSA-N
• XLogP: 8.21
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.84
LogP ≤ 5	8.21
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 5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of 5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 155626841) is 5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for 5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for 5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1[c-]c(-c2cc3cc(-c4ccc(F)cc4)sc3cn2)cc(C(C)(C)C)c1.[Ir].

What is the InChIKey of 5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

The InChIKey is AEPLREUUEUPTQX-LWFKIUJUSA-N. The full InChI is InChI=1S/C24H21FNS.C5H8O2.Ir/c1-15-9-17(11-19(10-15)24(2,3)4)21-12-18-13-22(27-23(18)14-26-21)16-5-7-20(25)8-6-16;1-4(6)3-5(2)7;/h5-8,10-14H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of 5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 666.84 g/mol, XLogP of 8.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 155626841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).