10H-benzo[h]quinolin-10-ide;iridium;3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline

C38H22F6IrN2-2 — CID 59859405

About 10H-benzo[h]quinolin-10-ide;iridium;3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline

10H-benzo[h]quinolin-10-ide;iridium;3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline (PubChem CID 59859405) has the molecular formula C38H22F6IrN2-2 and a molecular weight of 812.81 g/mol. Its IUPAC name is 10H-benzo[h]quinolin-10-ide;iridium;3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline.

Molecular Properties

• Compound Name: 10H-benzo[h]quinolin-10-ide;iridium;3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline
• PubChem CID: 59859405
• Molecular Formula: C38H22F6IrN2-2
• Molecular Weight: 812.81 g/mol
• Exact Mass: 813.13
• IUPAC Name: 10H-benzo[h]quinolin-10-ide;iridium;3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline
• SMILES: CC1(C(F)(F)F)c2cc(-c3cc4ccccc4cn3)[c-]cc2-c2ccc(C(F)(F)F)cc21.[Ir].[c-]1cccc2ccc3cccnc3c12
• InChI: InChI=1S/C25H14F6N.C13H8N.Ir/c1-23(25(29,30)31)20-10-15(22-11-14-4-2-3-5-16(14)13-32-22)6-8-18(20)19-9-7-17(12-21(19)23)24(26,27)28;1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;/h2-5,7-13H,1H3;1-5,7-9H;/q2*-1
• InChIKey: UKRRGGAYSVLUDG-UHFFFAOYSA-N
• XLogP: 10.76
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.81
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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 10H-benzo[h]quinolin-10-ide;iridium;3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline?

The IUPAC name of 10H-benzo[h]quinolin-10-ide;iridium;3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline (CID 59859405) is 10H-benzo[h]quinolin-10-ide;iridium;3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline.

What is the SMILES notation for 10H-benzo[h]quinolin-10-ide;iridium;3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline?

The canonical SMILES for 10H-benzo[h]quinolin-10-ide;iridium;3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline is CC1(C(F)(F)F)c2cc(-c3cc4ccccc4cn3)[c-]cc2-c2ccc(C(F)(F)F)cc21.[Ir].[c-]1cccc2ccc3cccnc3c12.

What is the InChIKey of 10H-benzo[h]quinolin-10-ide;iridium;3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline?

The InChIKey is UKRRGGAYSVLUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F6N.C13H8N.Ir/c1-23(25(29,30)31)20-10-15(22-11-14-4-2-3-5-16(14)13-32-22)6-8-18(20)19-9-7-17(12-21(19)23)24(26,27)28;1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;/h2-5,7-13H,1H3;1-5,7-9H;/q2*-1;.

What are the key properties of 10H-benzo[h]quinolin-10-ide;iridium;3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline?

10H-benzo[h]quinolin-10-ide;iridium;3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline has a molecular weight of 812.81 g/mol, XLogP of 10.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10H-benzo[h]quinolin-10-ide;iridium;3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline is sourced from PubChem (CID 59859405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).