4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);methane;bis(4-phenylbenzo[f]isoquinoline)

C45H41Ir2N2O2- — CID 158621639

About 4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);methane;bis(4-phenylbenzo[f]isoquinoline)

4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);methane;bis(4-phenylbenzo[f]isoquinoline) (PubChem CID 158621639) has the molecular formula C45H41Ir2N2O2- and a molecular weight of 1026.27 g/mol. Its IUPAC name is 4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);methane;bis(4-phenylbenzo[f]isoquinoline).

Molecular Properties

• Compound Name: 4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);methane;bis(4-phenylbenzo[f]isoquinoline)
• PubChem CID: 158621639
• Molecular Formula: C45H41Ir2N2O2-
• Molecular Weight: 1026.27 g/mol
• Exact Mass: 1027.24
• IUPAC Name: 4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);methane;bis(4-phenylbenzo[f]isoquinoline)
• SMILES: C.C.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[c-]1ccccc1-c1nccc2c1ccc1ccccc12.[c-]1ccccc1-c1nccc2c1ccc1ccccc12
• InChI: InChI=1S/2C19H12N.C5H8O2.2CH4.2Ir/c2*1-2-7-15(8-3-1)19-18-11-10-14-6-4-5-9-16(14)17(18)12-13-20-19;1-4(6)3-5(2)7;;;;/h2*1-7,9-13H;3,6H,1-2H3;2*1H4;;/q2*-1;;;;;/p+1
• InChIKey: FQGAASDDUQUFKB-UHFFFAOYSA-O
• XLogP: 11.99
• TPSA: 67.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1026.27
LogP ≤ 5	11.99
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);methane;bis(4-phenylbenzo[f]isoquinoline)?

The IUPAC name of 4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);methane;bis(4-phenylbenzo[f]isoquinoline) (CID 158621639) is 4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);methane;bis(4-phenylbenzo[f]isoquinoline).

What is the SMILES notation for 4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);methane;bis(4-phenylbenzo[f]isoquinoline)?

The canonical SMILES for 4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);methane;bis(4-phenylbenzo[f]isoquinoline) is C.C.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[c-]1ccccc1-c1nccc2c1ccc1ccccc12.[c-]1ccccc1-c1nccc2c1ccc1ccccc12.

What is the InChIKey of 4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);methane;bis(4-phenylbenzo[f]isoquinoline)?

The InChIKey is FQGAASDDUQUFKB-UHFFFAOYSA-O. The full InChI is InChI=1S/2C19H12N.C5H8O2.2CH4.2Ir/c2*1-2-7-15(8-3-1)19-18-11-10-14-6-4-5-9-16(14)17(18)12-13-20-19;1-4(6)3-5(2)7;;;;/h2*1-7,9-13H;3,6H,1-2H3;2*1H4;;/q2*-1;;;;;/p+1.

What are the key properties of 4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);methane;bis(4-phenylbenzo[f]isoquinoline)?

4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);methane;bis(4-phenylbenzo[f]isoquinoline) has a molecular weight of 1026.27 g/mol, XLogP of 11.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);methane;bis(4-phenylbenzo[f]isoquinoline) is sourced from PubChem (CID 158621639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).