[(Z)-1-(4-butan-2-ylphenoxy)-3-hydroxybut-2-enylidene]oxidanium;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium

C38H37IrNO3 — CID 59798558

About [(Z)-1-(4-butan-2-ylphenoxy)-3-hydroxybut-2-enylidene]oxidanium;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium

[(Z)-1-(4-butan-2-ylphenoxy)-3-hydroxybut-2-enylidene]oxidanium;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium (PubChem CID 59798558) has the molecular formula C38H37IrNO3 and a molecular weight of 747.94 g/mol. Its IUPAC name is [(Z)-1-(4-butan-2-ylphenoxy)-3-hydroxybut-2-enylidene]oxidanium;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium.

Molecular Properties

• Compound Name: [(Z)-1-(4-butan-2-ylphenoxy)-3-hydroxybut-2-enylidene]oxidanium;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium
• PubChem CID: 59798558
• Molecular Formula: C38H37IrNO3
• Molecular Weight: 747.94 g/mol
• Exact Mass: 748.24
• IUPAC Name: [(Z)-1-(4-butan-2-ylphenoxy)-3-hydroxybut-2-enylidene]oxidanium;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium
• SMILES: CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.[H]/[O+]=C(/C=C(/C)O)Oc1ccc(C(C)CC)cc1.[Ir]
• InChI: InChI=1S/C24H18N.C14H18O3.Ir/c1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23;1-4-10(2)12-5-7-13(8-6-12)17-14(16)9-11(3)15;/h3-10,12-15H,1-2H3;5-10,15H,4H2,1-3H3;/q-1;;/p+1/b;11-9-
• InChIKey: LCSMPGPOCFBGGO-UTAAMMLDSA-O
• XLogP: 9.55
• TPSA: 63.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.94
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(4-butan-2-ylphenoxy)-3-hydroxybut-2-enylidene]oxidanium;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium?

The IUPAC name of [(Z)-1-(4-butan-2-ylphenoxy)-3-hydroxybut-2-enylidene]oxidanium;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium (CID 59798558) is [(Z)-1-(4-butan-2-ylphenoxy)-3-hydroxybut-2-enylidene]oxidanium;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium.

What is the SMILES notation for [(Z)-1-(4-butan-2-ylphenoxy)-3-hydroxybut-2-enylidene]oxidanium;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium?

The canonical SMILES for [(Z)-1-(4-butan-2-ylphenoxy)-3-hydroxybut-2-enylidene]oxidanium;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium is CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.[H]/[O+]=C(/C=C(/C)O)Oc1ccc(C(C)CC)cc1.[Ir].

What is the InChIKey of [(Z)-1-(4-butan-2-ylphenoxy)-3-hydroxybut-2-enylidene]oxidanium;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium?

The InChIKey is LCSMPGPOCFBGGO-UTAAMMLDSA-O. The full InChI is InChI=1S/C24H18N.C14H18O3.Ir/c1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23;1-4-10(2)12-5-7-13(8-6-12)17-14(16)9-11(3)15;/h3-10,12-15H,1-2H3;5-10,15H,4H2,1-3H3;/q-1;;/p+1/b;11-9-;.

What are the key properties of [(Z)-1-(4-butan-2-ylphenoxy)-3-hydroxybut-2-enylidene]oxidanium;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium?

[(Z)-1-(4-butan-2-ylphenoxy)-3-hydroxybut-2-enylidene]oxidanium;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium has a molecular weight of 747.94 g/mol, XLogP of 9.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-1-(4-butan-2-ylphenoxy)-3-hydroxybut-2-enylidene]oxidanium;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium is sourced from PubChem (CID 59798558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).