4-[5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-methylpyrazin-2-yl]-3-methylbenzonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium

C29H32IrN3O2- — CID 169286883

About 4-[5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-methylpyrazin-2-yl]-3-methylbenzonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium

4-[5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-methylpyrazin-2-yl]-3-methylbenzonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 169286883) has the molecular formula C29H32IrN3O2- and a molecular weight of 646.81 g/mol. Its IUPAC name is 4-[5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-methylpyrazin-2-yl]-3-methylbenzonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 4-[5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-methylpyrazin-2-yl]-3-methylbenzonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 169286883
• Molecular Formula: C29H32IrN3O2-
• Molecular Weight: 646.81 g/mol
• Exact Mass: 647.21
• IUPAC Name: 4-[5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-methylpyrazin-2-yl]-3-methylbenzonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.Cc1[c-]c(-c2ncc(-c3ccc(C#N)cc3C)nc2C)cc(C(C)(C)C)c1.[Ir]
• InChI: InChI=1S/C24H24N3.C5H8O2.Ir/c1-15-9-19(12-20(10-15)24(4,5)6)23-17(3)27-22(14-26-23)21-8-7-18(13-25)11-16(21)2;1-4(6)3-5(2)7;/h7-8,10-12,14H,1-6H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: KECIQOAYDOWSEM-LWFKIUJUSA-N
• XLogP: 6.74
• TPSA: 86.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.81
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 4-[5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-methylpyrazin-2-yl]-3-methylbenzonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of 4-[5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-methylpyrazin-2-yl]-3-methylbenzonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 169286883) is 4-[5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-methylpyrazin-2-yl]-3-methylbenzonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium.

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

The canonical SMILES for 4-[5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-methylpyrazin-2-yl]-3-methylbenzonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1[c-]c(-c2ncc(-c3ccc(C#N)cc3C)nc2C)cc(C(C)(C)C)c1.[Ir].

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

The InChIKey is KECIQOAYDOWSEM-LWFKIUJUSA-N. The full InChI is InChI=1S/C24H24N3.C5H8O2.Ir/c1-15-9-19(12-20(10-15)24(4,5)6)23-17(3)27-22(14-26-23)21-8-7-18(13-25)11-16(21)2;1-4(6)3-5(2)7;/h7-8,10-12,14H,1-6H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

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

4-[5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-methylpyrazin-2-yl]-3-methylbenzonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 646.81 g/mol, XLogP of 6.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-methylpyrazin-2-yl]-3-methylbenzonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 169286883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).