iridium;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]quinoline;quinolin-8-ol

C37H27IrN2OS- — CID 167354859

About iridium;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]quinoline;quinolin-8-ol

iridium;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]quinoline;quinolin-8-ol (PubChem CID 167354859) has the molecular formula C37H27IrN2OS- and a molecular weight of 739.92 g/mol. Its IUPAC name is iridium;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]quinoline;quinolin-8-ol.

Molecular Properties

• Compound Name: iridium;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]quinoline;quinolin-8-ol
• PubChem CID: 167354859
• Molecular Formula: C37H27IrN2OS-
• Molecular Weight: 739.92 g/mol
• Exact Mass: 740.15
• IUPAC Name: iridium;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]quinoline;quinolin-8-ol
• SMILES: CC(C)c1cc(-c2nc3ccccc3c3c2sc2ccccc23)[c-]c2ccccc12.Oc1cccc2cccnc12.[Ir]
• InChI: InChI=1S/C28H20NS.C9H7NO.Ir/c1-17(2)23-16-19(15-18-9-3-4-10-20(18)23)27-28-26(21-11-5-7-13-24(21)29-27)22-12-6-8-14-25(22)30-28;11-8-5-1-3-7-4-2-6-10-9(7)8;/h3-14,16-17H,1-2H3;1-6,11H;/q-1
• InChIKey: FYAGUKLJLXPVLO-UHFFFAOYSA-N
• XLogP: 10.28
• TPSA: 46.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.92
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]quinoline;quinolin-8-ol?

The IUPAC name of iridium;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]quinoline;quinolin-8-ol (CID 167354859) is iridium;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]quinoline;quinolin-8-ol.

What is the SMILES notation for iridium;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]quinoline;quinolin-8-ol?

The canonical SMILES for iridium;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]quinoline;quinolin-8-ol is CC(C)c1cc(-c2nc3ccccc3c3c2sc2ccccc23)[c-]c2ccccc12.Oc1cccc2cccnc12.[Ir].

What is the InChIKey of iridium;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]quinoline;quinolin-8-ol?

The InChIKey is FYAGUKLJLXPVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20NS.C9H7NO.Ir/c1-17(2)23-16-19(15-18-9-3-4-10-20(18)23)27-28-26(21-11-5-7-13-24(21)29-27)22-12-6-8-14-25(22)30-28;11-8-5-1-3-7-4-2-6-10-9(7)8;/h3-14,16-17H,1-2H3;1-6,11H;/q-1;;.

What are the key properties of iridium;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]quinoline;quinolin-8-ol?

iridium;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]quinoline;quinolin-8-ol has a molecular weight of 739.92 g/mol, XLogP of 10.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]quinoline;quinolin-8-ol is sourced from PubChem (CID 167354859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).