2-(4-tert-butylphenyl)-5-(3,5-dimethylbenzene-6-id-1-yl)furo[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

C30H32IrNO3- — CID 155628491

About 2-(4-tert-butylphenyl)-5-(3,5-dimethylbenzene-6-id-1-yl)furo[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

2-(4-tert-butylphenyl)-5-(3,5-dimethylbenzene-6-id-1-yl)furo[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 155628491) has the molecular formula C30H32IrNO3- and a molecular weight of 646.81 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-(3,5-dimethylbenzene-6-id-1-yl)furo[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenyl)-5-(3,5-dimethylbenzene-6-id-1-yl)furo[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 155628491
• Molecular Formula: C30H32IrNO3-
• Molecular Weight: 646.81 g/mol
• Exact Mass: 647.20
• IUPAC Name: 2-(4-tert-butylphenyl)-5-(3,5-dimethylbenzene-6-id-1-yl)furo[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.Cc1[c-]c(-c2ccc3oc(-c4ccc(C(C)(C)C)cc4)cc3n2)cc(C)c1.[Ir]
• InChI: InChI=1S/C25H24NO.C5H8O2.Ir/c1-16-12-17(2)14-19(13-16)21-10-11-23-22(26-21)15-24(27-23)18-6-8-20(9-7-18)25(3,4)5;1-4(6)3-5(2)7;/h6-13,15H,1-5H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: YHBVAFRSMILEAU-LWFKIUJUSA-N
• XLogP: 7.91
• TPSA: 63.33 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	646.81
LogP ≤ 5	7.91
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-butylphenyl)-5-(3,5-dimethylbenzene-6-id-1-yl)furo[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of 2-(4-tert-butylphenyl)-5-(3,5-dimethylbenzene-6-id-1-yl)furo[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 155628491) is 2-(4-tert-butylphenyl)-5-(3,5-dimethylbenzene-6-id-1-yl)furo[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

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

The canonical SMILES for 2-(4-tert-butylphenyl)-5-(3,5-dimethylbenzene-6-id-1-yl)furo[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1[c-]c(-c2ccc3oc(-c4ccc(C(C)(C)C)cc4)cc3n2)cc(C)c1.[Ir].

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

The InChIKey is YHBVAFRSMILEAU-LWFKIUJUSA-N. The full InChI is InChI=1S/C25H24NO.C5H8O2.Ir/c1-16-12-17(2)14-19(13-16)21-10-11-23-22(26-21)15-24(27-23)18-6-8-20(9-7-18)25(3,4)5;1-4(6)3-5(2)7;/h6-13,15H,1-5H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

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

2-(4-tert-butylphenyl)-5-(3,5-dimethylbenzene-6-id-1-yl)furo[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 646.81 g/mol, XLogP of 7.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenyl)-5-(3,5-dimethylbenzene-6-id-1-yl)furo[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 155628491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).