bis(12,14-diphenyl-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene);iridium;pyridine-2-carboxylic acid

C70H39F6IrN7O2-2 — CID 45279707

About bis(12,14-diphenyl-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene);iridium;pyridine-2-carboxylic acid

bis(12,14-diphenyl-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene);iridium;pyridine-2-carboxylic acid (PubChem CID 45279707) has the molecular formula C70H39F6IrN7O2-2 and a molecular weight of 1316.33 g/mol. Its IUPAC name is bis(12,14-diphenyl-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene);iridium;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: bis(12,14-diphenyl-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene);iridium;pyridine-2-carboxylic acid
• PubChem CID: 45279707
• Molecular Formula: C70H39F6IrN7O2-2
• Molecular Weight: 1316.33 g/mol
• Exact Mass: 1316.27
• IUPAC Name: bis(12,14-diphenyl-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene);iridium;pyridine-2-carboxylic acid
• SMILES: FC(F)(F)c1cc[c-]c(-c2nc3ccc4c(-c5ccccc5)nc(-c5ccccc5)c5ccc(n2)c3c45)c1.FC(F)(F)c1cc[c-]c(-c2nc3ccc4c(-c5ccccc5)nc(-c5ccccc5)c5ccc(n2)c3c45)c1.O=C(O)c1ccccn1.[Ir]
• InChI: InChI=1S/2C32H17F3N3.C6H5NO2.Ir/c2*33-32(34,35)22-13-7-12-21(18-22)31-36-25-16-14-23-27-24(15-17-26(37-31)28(25)27)30(20-10-5-2-6-11-20)38-29(23)19-8-3-1-4-9-19;8-6(9)5-3-1-2-4-7-5;/h2*1-11,13-18H;1-4H,(H,8,9);/q2*-1
• InChIKey: DNCJGHJEYMWFAK-UHFFFAOYSA-N
• XLogP: 17.96
• TPSA: 127.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1316.33
LogP ≤ 5	17.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(12,14-diphenyl-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene);iridium;pyridine-2-carboxylic acid?

The IUPAC name of bis(12,14-diphenyl-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene);iridium;pyridine-2-carboxylic acid (CID 45279707) is bis(12,14-diphenyl-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene);iridium;pyridine-2-carboxylic acid.

What is the SMILES notation for bis(12,14-diphenyl-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene);iridium;pyridine-2-carboxylic acid?

The canonical SMILES for bis(12,14-diphenyl-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene);iridium;pyridine-2-carboxylic acid is FC(F)(F)c1cc[c-]c(-c2nc3ccc4c(-c5ccccc5)nc(-c5ccccc5)c5ccc(n2)c3c45)c1.FC(F)(F)c1cc[c-]c(-c2nc3ccc4c(-c5ccccc5)nc(-c5ccccc5)c5ccc(n2)c3c45)c1.O=C(O)c1ccccn1.[Ir].

What is the InChIKey of bis(12,14-diphenyl-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene);iridium;pyridine-2-carboxylic acid?

The InChIKey is DNCJGHJEYMWFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H17F3N3.C6H5NO2.Ir/c2*33-32(34,35)22-13-7-12-21(18-22)31-36-25-16-14-23-27-24(15-17-26(37-31)28(25)27)30(20-10-5-2-6-11-20)38-29(23)19-8-3-1-4-9-19;8-6(9)5-3-1-2-4-7-5;/h2*1-11,13-18H;1-4H,(H,8,9);/q2*-1;;.

What are the key properties of bis(12,14-diphenyl-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene);iridium;pyridine-2-carboxylic acid?

bis(12,14-diphenyl-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene);iridium;pyridine-2-carboxylic acid has a molecular weight of 1316.33 g/mol, XLogP of 17.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(12,14-diphenyl-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene);iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 45279707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).