(Z)-4-hydroxypent-3-en-2-one;iridium;2-N',2-N',7-N',7-N'-tetramethyl-6-pyridin-2-ylspiro[3,5-dihydro-1H-inden-5-ide-2,9'-fluorene]-2',7'-diamine

C35H36IrN3O2- — CID 58793146

About (Z)-4-hydroxypent-3-en-2-one;iridium;2-N',2-N',7-N',7-N'-tetramethyl-6-pyridin-2-ylspiro[3,5-dihydro-1H-inden-5-ide-2,9'-fluorene]-2',7'-diamine

(Z)-4-hydroxypent-3-en-2-one;iridium;2-N',2-N',7-N',7-N'-tetramethyl-6-pyridin-2-ylspiro[3,5-dihydro-1H-inden-5-ide-2,9'-fluorene]-2',7'-diamine (PubChem CID 58793146) has the molecular formula C35H36IrN3O2- and a molecular weight of 722.91 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;2-N',2-N',7-N',7-N'-tetramethyl-6-pyridin-2-ylspiro[3,5-dihydro-1H-inden-5-ide-2,9'-fluorene]-2',7'-diamine.

Molecular Properties

• Compound Name: (Z)-4-hydroxypent-3-en-2-one;iridium;2-N',2-N',7-N',7-N'-tetramethyl-6-pyridin-2-ylspiro[3,5-dihydro-1H-inden-5-ide-2,9'-fluorene]-2',7'-diamine
• PubChem CID: 58793146
• Molecular Formula: C35H36IrN3O2-
• Molecular Weight: 722.91 g/mol
• Exact Mass: 723.24
• IUPAC Name: (Z)-4-hydroxypent-3-en-2-one;iridium;2-N',2-N',7-N',7-N'-tetramethyl-6-pyridin-2-ylspiro[3,5-dihydro-1H-inden-5-ide-2,9'-fluorene]-2',7'-diamine
• SMILES: CC(=O)/C=C(/C)O.CN(C)c1ccc2c(c1)C1(Cc3c[c-]c(-c4ccccn4)cc3C1)c1cc(N(C)C)ccc1-2.[Ir]
• InChI: InChI=1S/C30H28N3.C5H8O2.Ir/c1-32(2)23-10-12-25-26-13-11-24(33(3)4)17-28(26)30(27(25)16-23)18-21-9-8-20(15-22(21)19-30)29-7-5-6-14-31-29;1-4(6)3-5(2)7;/h5-7,9-17H,18-19H2,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: CXQWYEFOSQCADU-LWFKIUJUSA-N
• XLogP: 6.78
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.91
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (Z)-4-hydroxypent-3-en-2-one;iridium;2-N',2-N',7-N',7-N'-tetramethyl-6-pyridin-2-ylspiro[3,5-dihydro-1H-inden-5-ide-2,9'-fluorene]-2',7'-diamine?

The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;2-N',2-N',7-N',7-N'-tetramethyl-6-pyridin-2-ylspiro[3,5-dihydro-1H-inden-5-ide-2,9'-fluorene]-2',7'-diamine (CID 58793146) is (Z)-4-hydroxypent-3-en-2-one;iridium;2-N',2-N',7-N',7-N'-tetramethyl-6-pyridin-2-ylspiro[3,5-dihydro-1H-inden-5-ide-2,9'-fluorene]-2',7'-diamine.

What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;2-N',2-N',7-N',7-N'-tetramethyl-6-pyridin-2-ylspiro[3,5-dihydro-1H-inden-5-ide-2,9'-fluorene]-2',7'-diamine?

The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;2-N',2-N',7-N',7-N'-tetramethyl-6-pyridin-2-ylspiro[3,5-dihydro-1H-inden-5-ide-2,9'-fluorene]-2',7'-diamine is CC(=O)/C=C(/C)O.CN(C)c1ccc2c(c1)C1(Cc3c[c-]c(-c4ccccn4)cc3C1)c1cc(N(C)C)ccc1-2.[Ir].

What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;2-N',2-N',7-N',7-N'-tetramethyl-6-pyridin-2-ylspiro[3,5-dihydro-1H-inden-5-ide-2,9'-fluorene]-2',7'-diamine?

The InChIKey is CXQWYEFOSQCADU-LWFKIUJUSA-N. The full InChI is InChI=1S/C30H28N3.C5H8O2.Ir/c1-32(2)23-10-12-25-26-13-11-24(33(3)4)17-28(26)30(27(25)16-23)18-21-9-8-20(15-22(21)19-30)29-7-5-6-14-31-29;1-4(6)3-5(2)7;/h5-7,9-17H,18-19H2,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;2-N',2-N',7-N',7-N'-tetramethyl-6-pyridin-2-ylspiro[3,5-dihydro-1H-inden-5-ide-2,9'-fluorene]-2',7'-diamine?

(Z)-4-hydroxypent-3-en-2-one;iridium;2-N',2-N',7-N',7-N'-tetramethyl-6-pyridin-2-ylspiro[3,5-dihydro-1H-inden-5-ide-2,9'-fluorene]-2',7'-diamine has a molecular weight of 722.91 g/mol, XLogP of 6.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-hydroxypent-3-en-2-one;iridium;2-N',2-N',7-N',7-N'-tetramethyl-6-pyridin-2-ylspiro[3,5-dihydro-1H-inden-5-ide-2,9'-fluorene]-2',7'-diamine is sourced from PubChem (CID 58793146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).