2-hydroxybenzaldehyde;tetrakis(iridium);2-(methyliminomethyl)phenol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid;tetrakis(5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide)

C114H64F16Ir4N11O7-5 — CID 158544421

About 2-hydroxybenzaldehyde;tetrakis(iridium);2-(methyliminomethyl)phenol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid;tetrakis(5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide)

2-hydroxybenzaldehyde;tetrakis(iridium);2-(methyliminomethyl)phenol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid;tetrakis(5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide) (PubChem CID 158544421) has the molecular formula C114H64F16Ir4N11O7-5 and a molecular weight of 2772.67 g/mol. Its IUPAC name is 2-hydroxybenzaldehyde;tetrakis(iridium);2-(methyliminomethyl)phenol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid;tetrakis(5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide).

Molecular Properties

• Compound Name: 2-hydroxybenzaldehyde;tetrakis(iridium);2-(methyliminomethyl)phenol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid;tetrakis(5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide)
• PubChem CID: 158544421
• Molecular Formula: C114H64F16Ir4N11O7-5
• Molecular Weight: 2772.67 g/mol
• Exact Mass: 2774.33
• IUPAC Name: 2-hydroxybenzaldehyde;tetrakis(iridium);2-(methyliminomethyl)phenol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid;tetrakis(5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide)
• SMILES: C/N=C/c1ccccc1O.Fc1c(F)c(F)c2c3nc(-c4ccccc4)cnc3c3[c-]cccc3c2c1F.Fc1c(F)c(F)c2c3nc(-c4ccccc4)cnc3c3[c-]cccc3c2c1F.Fc1c(F)c(F)c2c3nc(-c4ccccc4)cnc3c3[c-]cccc3c2c1F.Fc1c(F)c(F)c2c3nc(-c4ccccc4)cnc3c3[c-]cccc3c2c1F.O=C(O)C1CCC[N-]1.O=C(O)c1ccccn1.O=Cc1ccccc1O.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/4C22H9F4N2.C8H9NO.C7H6O2.C6H5NO2.C5H8NO2.4Ir/c4*23-17-15-12-8-4-5-9-13(12)21-22(16(15)18(24)20(26)19(17)25)28-14(10-27-21)11-6-2-1-3-7-11;1-9-6-7-4-2-3-5-8(7)10;8-5-6-3-1-2-4-7(6)9;8-6(9)5-3-1-2-4-7-5;7-5(8)4-2-1-3-6-4;;;;/h4*1-8,10H;2-6,10H,1H3;1-5,9H;1-4H,(H,8,9);4H,1-3H2,(H,7,8);;;;/q4*-1;;;;-1;;;;/b;;;;9-6+
• InChIKey: FFCYNJAUJLWOMX-LBRKIEACSA-N
• XLogP: 27.86
• TPSA: 274.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2772.67
LogP ≤ 5	27.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybenzaldehyde;tetrakis(iridium);2-(methyliminomethyl)phenol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid;tetrakis(5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide)?

The IUPAC name of 2-hydroxybenzaldehyde;tetrakis(iridium);2-(methyliminomethyl)phenol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid;tetrakis(5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide) (CID 158544421) is 2-hydroxybenzaldehyde;tetrakis(iridium);2-(methyliminomethyl)phenol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid;tetrakis(5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide).

What is the SMILES notation for 2-hydroxybenzaldehyde;tetrakis(iridium);2-(methyliminomethyl)phenol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid;tetrakis(5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide)?

The canonical SMILES for 2-hydroxybenzaldehyde;tetrakis(iridium);2-(methyliminomethyl)phenol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid;tetrakis(5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide) is C/N=C/c1ccccc1O.Fc1c(F)c(F)c2c3nc(-c4ccccc4)cnc3c3[c-]cccc3c2c1F.Fc1c(F)c(F)c2c3nc(-c4ccccc4)cnc3c3[c-]cccc3c2c1F.Fc1c(F)c(F)c2c3nc(-c4ccccc4)cnc3c3[c-]cccc3c2c1F.Fc1c(F)c(F)c2c3nc(-c4ccccc4)cnc3c3[c-]cccc3c2c1F.O=C(O)C1CCC[N-]1.O=C(O)c1ccccn1.O=Cc1ccccc1O.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 2-hydroxybenzaldehyde;tetrakis(iridium);2-(methyliminomethyl)phenol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid;tetrakis(5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide)?

The InChIKey is FFCYNJAUJLWOMX-LBRKIEACSA-N. The full InChI is InChI=1S/4C22H9F4N2.C8H9NO.C7H6O2.C6H5NO2.C5H8NO2.4Ir/c4*23-17-15-12-8-4-5-9-13(12)21-22(16(15)18(24)20(26)19(17)25)28-14(10-27-21)11-6-2-1-3-7-11;1-9-6-7-4-2-3-5-8(7)10;8-5-6-3-1-2-4-7(6)9;8-6(9)5-3-1-2-4-7-5;7-5(8)4-2-1-3-6-4;;;;/h4*1-8,10H;2-6,10H,1H3;1-5,9H;1-4H,(H,8,9);4H,1-3H2,(H,7,8);;;;/q4*-1;;;;-1;;;;/b;;;;9-6+;;;;;;;.

What are the key properties of 2-hydroxybenzaldehyde;tetrakis(iridium);2-(methyliminomethyl)phenol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid;tetrakis(5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide)?

2-hydroxybenzaldehyde;tetrakis(iridium);2-(methyliminomethyl)phenol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid;tetrakis(5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide) has a molecular weight of 2772.67 g/mol, XLogP of 27.86, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxybenzaldehyde;tetrakis(iridium);2-(methyliminomethyl)phenol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid;tetrakis(5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide) is sourced from PubChem (CID 158544421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).