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

C32H36IrNO2S- — CID 155626739

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

2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3,5-dimethylbenzene-6-id-1-yl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 155626739) has the molecular formula C32H36IrNO2S- and a molecular weight of 690.93 g/mol. Its IUPAC name is 2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3,5-dimethylbenzene-6-id-1-yl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3,5-dimethylbenzene-6-id-1-yl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 155626739
• Molecular Formula: C32H36IrNO2S-
• Molecular Weight: 690.93 g/mol
• Exact Mass: 691.21
• IUPAC Name: 2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3,5-dimethylbenzene-6-id-1-yl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.Cc1[c-]c(-c2cc3sc(-c4c(C)cc(C(C)(C)C)cc4C)cc3cn2)cc(C)c1.[Ir]
• InChI: InChI=1S/C27H28NS.C5H8O2.Ir/c1-16-8-17(2)10-20(9-16)23-14-24-21(15-28-23)13-25(29-24)26-18(3)11-22(12-19(26)4)27(5,6)7;1-4(6)3-5(2)7;/h8-9,11-15H,1-7H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: GUGAMVGHYOXSGI-LWFKIUJUSA-N
• XLogP: 9.00
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.93
LogP ≤ 5	9.00
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 2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3,5-dimethylbenzene-6-id-1-yl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of 2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3,5-dimethylbenzene-6-id-1-yl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 155626739) is 2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3,5-dimethylbenzene-6-id-1-yl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

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

The canonical SMILES for 2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3,5-dimethylbenzene-6-id-1-yl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1[c-]c(-c2cc3sc(-c4c(C)cc(C(C)(C)C)cc4C)cc3cn2)cc(C)c1.[Ir].

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

The InChIKey is GUGAMVGHYOXSGI-LWFKIUJUSA-N. The full InChI is InChI=1S/C27H28NS.C5H8O2.Ir/c1-16-8-17(2)10-20(9-16)23-14-24-21(15-28-23)13-25(29-24)26-18(3)11-22(12-19(26)4)27(5,6)7;1-4(6)3-5(2)7;/h8-9,11-15H,1-7H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

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

2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3,5-dimethylbenzene-6-id-1-yl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 690.93 g/mol, XLogP of 9.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3,5-dimethylbenzene-6-id-1-yl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 155626739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).