(E)-1-ethoxybut-1-ene-1,3-diol;iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole)

C38H32IrN6O3-2 — CID 59307563

About (E)-1-ethoxybut-1-ene-1,3-diol;iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole)

(E)-1-ethoxybut-1-ene-1,3-diol;iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole) (PubChem CID 59307563) has the molecular formula C38H32IrN6O3-2 and a molecular weight of 812.93 g/mol. Its IUPAC name is (E)-1-ethoxybut-1-ene-1,3-diol;iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole).

Molecular Properties

• Compound Name: (E)-1-ethoxybut-1-ene-1,3-diol;iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole)
• PubChem CID: 59307563
• Molecular Formula: C38H32IrN6O3-2
• Molecular Weight: 812.93 g/mol
• Exact Mass: 813.22
• IUPAC Name: (E)-1-ethoxybut-1-ene-1,3-diol;iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole)
• SMILES: CCO/C(O)=C/C(C)O.[Ir].[c-]1ccc2ccccc2c1-n1nc2ccccc2n1.[c-]1ccc2ccccc2c1-n1nc2ccccc2n1
• InChI: InChI=1S/2C16H10N3.C6H12O3.Ir/c2*1-2-8-13-12(6-1)7-5-11-16(13)19-17-14-9-3-4-10-15(14)18-19;1-3-9-6(8)4-5(2)7;/h2*1-10H;4-5,7-8H,3H2,1-2H3;/q2*-1;;/b;;6-4+
• InChIKey: PZVFXYCVHNFQBK-YSLSNEFISA-N
• XLogP: 7.55
• TPSA: 111.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.93
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-ethoxybut-1-ene-1,3-diol;iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole)?

The IUPAC name of (E)-1-ethoxybut-1-ene-1,3-diol;iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole) (CID 59307563) is (E)-1-ethoxybut-1-ene-1,3-diol;iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole).

What is the SMILES notation for (E)-1-ethoxybut-1-ene-1,3-diol;iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole)?

The canonical SMILES for (E)-1-ethoxybut-1-ene-1,3-diol;iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole) is CCO/C(O)=C/C(C)O.[Ir].[c-]1ccc2ccccc2c1-n1nc2ccccc2n1.[c-]1ccc2ccccc2c1-n1nc2ccccc2n1.

What is the InChIKey of (E)-1-ethoxybut-1-ene-1,3-diol;iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole)?

The InChIKey is PZVFXYCVHNFQBK-YSLSNEFISA-N. The full InChI is InChI=1S/2C16H10N3.C6H12O3.Ir/c2*1-2-8-13-12(6-1)7-5-11-16(13)19-17-14-9-3-4-10-15(14)18-19;1-3-9-6(8)4-5(2)7;/h2*1-10H;4-5,7-8H,3H2,1-2H3;/q2*-1;;/b;;6-4+;.

What are the key properties of (E)-1-ethoxybut-1-ene-1,3-diol;iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole)?

(E)-1-ethoxybut-1-ene-1,3-diol;iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole) has a molecular weight of 812.93 g/mol, XLogP of 7.55, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-ethoxybut-1-ene-1,3-diol;iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole) is sourced from PubChem (CID 59307563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).