1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium;pyridine-2-carboxylic acid

C44H40IrN5O2- — CID 140786400

About 1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium;pyridine-2-carboxylic acid

1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium;pyridine-2-carboxylic acid (PubChem CID 140786400) has the molecular formula C44H40IrN5O2- and a molecular weight of 863.05 g/mol. Its IUPAC name is 1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium;pyridine-2-carboxylic acid
• PubChem CID: 140786400
• Molecular Formula: C44H40IrN5O2-
• Molecular Weight: 863.05 g/mol
• Exact Mass: 863.28
• IUPAC Name: 1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium;pyridine-2-carboxylic acid
• SMILES: CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cc[c-]c(-c4nccc5ccccc45)c3)n2)cc1.O=C(O)c1ccccn1.[Ir]
• InChI: InChI=1S/C38H35N4.C6H5NO2.Ir/c1-37(2,3)30-18-14-26(15-19-30)34-40-35(27-16-20-31(21-17-27)38(4,5)6)42-36(41-34)29-12-9-11-28(24-29)33-32-13-8-7-10-25(32)22-23-39-33;8-6(9)5-3-1-2-4-7-5;/h7-10,12-24H,1-6H3;1-4H,(H,8,9);/q-1
• InChIKey: QXUXFDRDRDGYFY-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 101.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.05
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium;pyridine-2-carboxylic acid?

The IUPAC name of 1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium;pyridine-2-carboxylic acid (CID 140786400) is 1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium;pyridine-2-carboxylic acid.

What is the SMILES notation for 1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium;pyridine-2-carboxylic acid?

The canonical SMILES for 1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium;pyridine-2-carboxylic acid is CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cc[c-]c(-c4nccc5ccccc45)c3)n2)cc1.O=C(O)c1ccccn1.[Ir].

What is the InChIKey of 1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium;pyridine-2-carboxylic acid?

The InChIKey is QXUXFDRDRDGYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N4.C6H5NO2.Ir/c1-37(2,3)30-18-14-26(15-19-30)34-40-35(27-16-20-31(21-17-27)38(4,5)6)42-36(41-34)29-12-9-11-28(24-29)33-32-13-8-7-10-25(32)22-23-39-33;8-6(9)5-3-1-2-4-7-5;/h7-10,12-24H,1-6H3;1-4H,(H,8,9);/q-1;;.

What are the key properties of 1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium;pyridine-2-carboxylic acid?

1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium;pyridine-2-carboxylic acid has a molecular weight of 863.05 g/mol, XLogP of 10.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 140786400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).