[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide

C22H27IrNO2 — CID 58881158

About [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide

[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide (PubChem CID 58881158) has the molecular formula C22H27IrNO2 and a molecular weight of 529.68 g/mol. Its IUPAC name is [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide.

Molecular Properties

• Compound Name: [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide
• PubChem CID: 58881158
• Molecular Formula: C22H27IrNO2
• Molecular Weight: 529.68 g/mol
• Exact Mass: 530.17
• IUPAC Name: [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide
• SMILES: CC1(C)c2ccc[c-]c2-c2ncccc2C1(C)C.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
• InChI: InChI=1S/C17H18N.C5H8O2.Ir/c1-16(2)13-9-6-5-8-12(13)15-14(17(16,3)4)10-7-11-18-15;1-4(6)3-5(2)7;/h5-7,9-11H,1-4H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-
• InChIKey: NGEVFOAHEKQWFO-LWFKIUJUSA-O
• XLogP: 5.13
• TPSA: 54.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide?

The IUPAC name of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide (CID 58881158) is [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide.

What is the SMILES notation for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide?

The canonical SMILES for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide is CC1(C)c2ccc[c-]c2-c2ncccc2C1(C)C.[H]/[O+]=C(C)/C=C(/C)O.[Ir].

What is the InChIKey of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide?

The InChIKey is NGEVFOAHEKQWFO-LWFKIUJUSA-O. The full InChI is InChI=1S/C17H18N.C5H8O2.Ir/c1-16(2)13-9-6-5-8-12(13)15-14(17(16,3)4)10-7-11-18-15;1-4(6)3-5(2)7;/h5-7,9-11H,1-4H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;.

What are the key properties of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide?

[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide has a molecular weight of 529.68 g/mol, XLogP of 5.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide is sourced from PubChem (CID 58881158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).