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

C32H36IrNO3- — CID 155626590

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

5-(3,5-dimethylbenzene-6-id-1-yl)-2-[3,5-di(propan-2-yl)phenyl]furo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 155626590) has the molecular formula C32H36IrNO3- and a molecular weight of 674.86 g/mol. Its IUPAC name is 5-(3,5-dimethylbenzene-6-id-1-yl)-2-[3,5-di(propan-2-yl)phenyl]furo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 5-(3,5-dimethylbenzene-6-id-1-yl)-2-[3,5-di(propan-2-yl)phenyl]furo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 155626590
• Molecular Formula: C32H36IrNO3-
• Molecular Weight: 674.86 g/mol
• Exact Mass: 675.23
• IUPAC Name: 5-(3,5-dimethylbenzene-6-id-1-yl)-2-[3,5-di(propan-2-yl)phenyl]furo[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)oc3cn2)cc(C)c1.[Ir]
• InChI: InChI=1S/C27H28NO.C5H8O2.Ir/c1-16(2)20-10-21(17(3)4)12-23(11-20)26-14-24-13-25(28-15-27(24)29-26)22-8-18(5)7-19(6)9-22;1-4(6)3-5(2)7;/h7-8,10-17H,1-6H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: CUHDCSCCYAJWMY-LWFKIUJUSA-N
• XLogP: 8.86
• TPSA: 63.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.86
LogP ≤ 5	8.86
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-(3,5-dimethylbenzene-6-id-1-yl)-2-[3,5-di(propan-2-yl)phenyl]furo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of 5-(3,5-dimethylbenzene-6-id-1-yl)-2-[3,5-di(propan-2-yl)phenyl]furo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 155626590) is 5-(3,5-dimethylbenzene-6-id-1-yl)-2-[3,5-di(propan-2-yl)phenyl]furo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

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

The canonical SMILES for 5-(3,5-dimethylbenzene-6-id-1-yl)-2-[3,5-di(propan-2-yl)phenyl]furo[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)oc3cn2)cc(C)c1.[Ir].

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

The InChIKey is CUHDCSCCYAJWMY-LWFKIUJUSA-N. The full InChI is InChI=1S/C27H28NO.C5H8O2.Ir/c1-16(2)20-10-21(17(3)4)12-23(11-20)26-14-24-13-25(28-15-27(24)29-26)22-8-18(5)7-19(6)9-22;1-4(6)3-5(2)7;/h7-8,10-17H,1-6H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

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

5-(3,5-dimethylbenzene-6-id-1-yl)-2-[3,5-di(propan-2-yl)phenyl]furo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 674.86 g/mol, XLogP of 8.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,5-dimethylbenzene-6-id-1-yl)-2-[3,5-di(propan-2-yl)phenyl]furo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 155626590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).