5-bromo-2-(4-octylbenzene-6-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium;2-(4-octylbenzene-6-id-1-yl)pyridine

C43H55BrIrN2O2-2 — CID 58813408

About 5-bromo-2-(4-octylbenzene-6-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium;2-(4-octylbenzene-6-id-1-yl)pyridine

5-bromo-2-(4-octylbenzene-6-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium;2-(4-octylbenzene-6-id-1-yl)pyridine (PubChem CID 58813408) has the molecular formula C43H55BrIrN2O2-2 and a molecular weight of 904.05 g/mol. Its IUPAC name is 5-bromo-2-(4-octylbenzene-6-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium;2-(4-octylbenzene-6-id-1-yl)pyridine.

Molecular Properties

• Compound Name: 5-bromo-2-(4-octylbenzene-6-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium;2-(4-octylbenzene-6-id-1-yl)pyridine
• PubChem CID: 58813408
• Molecular Formula: C43H55BrIrN2O2-2
• Molecular Weight: 904.05 g/mol
• Exact Mass: 903.31
• IUPAC Name: 5-bromo-2-(4-octylbenzene-6-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium;2-(4-octylbenzene-6-id-1-yl)pyridine
• SMILES: CC(=O)/C=C(/C)O.CCCCCCCCc1c[c-]c(-c2ccc(Br)cn2)cc1.CCCCCCCCc1c[c-]c(-c2ccccn2)cc1.[Ir]
• InChI: InChI=1S/C19H23BrN.C19H24N.C5H8O2.Ir/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)19-14-13-18(20)15-21-19;1-2-3-4-5-6-7-10-17-12-14-18(15-13-17)19-11-8-9-16-20-19;1-4(6)3-5(2)7;/h9-11,13-15H,2-8H2,1H3;8-9,11-14,16H,2-7,10H2,1H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-
• InChIKey: CJKTTYOXHWNXGD-DVACKJPTSA-N
• XLogP: 12.70
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.05
LogP ≤ 5	12.70
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': 'Aliphatic_long_chain', '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-bromo-2-(4-octylbenzene-6-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium;2-(4-octylbenzene-6-id-1-yl)pyridine?

The IUPAC name of 5-bromo-2-(4-octylbenzene-6-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium;2-(4-octylbenzene-6-id-1-yl)pyridine (CID 58813408) is 5-bromo-2-(4-octylbenzene-6-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium;2-(4-octylbenzene-6-id-1-yl)pyridine.

What is the SMILES notation for 5-bromo-2-(4-octylbenzene-6-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium;2-(4-octylbenzene-6-id-1-yl)pyridine?

The canonical SMILES for 5-bromo-2-(4-octylbenzene-6-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium;2-(4-octylbenzene-6-id-1-yl)pyridine is CC(=O)/C=C(/C)O.CCCCCCCCc1c[c-]c(-c2ccc(Br)cn2)cc1.CCCCCCCCc1c[c-]c(-c2ccccn2)cc1.[Ir].

What is the InChIKey of 5-bromo-2-(4-octylbenzene-6-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium;2-(4-octylbenzene-6-id-1-yl)pyridine?

The InChIKey is CJKTTYOXHWNXGD-DVACKJPTSA-N. The full InChI is InChI=1S/C19H23BrN.C19H24N.C5H8O2.Ir/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)19-14-13-18(20)15-21-19;1-2-3-4-5-6-7-10-17-12-14-18(15-13-17)19-11-8-9-16-20-19;1-4(6)3-5(2)7;/h9-11,13-15H,2-8H2,1H3;8-9,11-14,16H,2-7,10H2,1H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.

What are the key properties of 5-bromo-2-(4-octylbenzene-6-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium;2-(4-octylbenzene-6-id-1-yl)pyridine?

5-bromo-2-(4-octylbenzene-6-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium;2-(4-octylbenzene-6-id-1-yl)pyridine has a molecular weight of 904.05 g/mol, XLogP of 12.70, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-(4-octylbenzene-6-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium;2-(4-octylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 58813408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).