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

C35H42IrNO2S- — CID 155626247

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

5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 155626247) has the molecular formula C35H42IrNO2S- and a molecular weight of 733.01 g/mol. Its IUPAC name is 5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-[3,5-di(propan-2-yl)phenyl]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-[3,5-di(propan-2-yl)phenyl]thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 155626247
• Molecular Formula: C35H42IrNO2S-
• Molecular Weight: 733.01 g/mol
• Exact Mass: 733.26
• IUPAC Name: 5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.Cc1[c-]c(-c2cc3cc(-c4cc(C(C)C)cc(C(C)C)c4)sc3cn2)cc(C(C)(C)C)c1.[Ir]
• InChI: InChI=1S/C30H34NS.C5H8O2.Ir/c1-18(2)21-11-22(19(3)4)13-24(12-21)28-16-25-15-27(31-17-29(25)32-28)23-9-20(5)10-26(14-23)30(6,7)8;1-4(6)3-5(2)7;/h10-19H,1-8H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: YUXDIZLOFDWBNY-LWFKIUJUSA-N
• XLogP: 10.32
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.01
LogP ≤ 5	10.32
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-[3,5-di(propan-2-yl)phenyl]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-[3,5-di(propan-2-yl)phenyl]thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 155626247) is 5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-[3,5-di(propan-2-yl)phenyl]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-[3,5-di(propan-2-yl)phenyl]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-[3,5-di(propan-2-yl)phenyl]thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1[c-]c(-c2cc3cc(-c4cc(C(C)C)cc(C(C)C)c4)sc3cn2)cc(C(C)(C)C)c1.[Ir].

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

The InChIKey is YUXDIZLOFDWBNY-LWFKIUJUSA-N. The full InChI is InChI=1S/C30H34NS.C5H8O2.Ir/c1-18(2)21-11-22(19(3)4)13-24(12-21)28-16-25-15-27(31-17-29(25)32-28)23-9-20(5)10-26(14-23)30(6,7)8;1-4(6)3-5(2)7;/h10-19H,1-8H3;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-[3,5-di(propan-2-yl)phenyl]thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 733.01 g/mol, XLogP of 10.32, 5 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-[3,5-di(propan-2-yl)phenyl]thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 155626247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).