1-(7-fluoro-9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine

C43H29FIrN2-2 — CID 176775744

About 1-(7-fluoro-9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine

1-(7-fluoro-9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine (PubChem CID 176775744) has the molecular formula C43H29FIrN2-2 and a molecular weight of 784.93 g/mol. Its IUPAC name is 1-(7-fluoro-9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 1-(7-fluoro-9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
• PubChem CID: 176775744
• Molecular Formula: C43H29FIrN2-2
• Molecular Weight: 784.93 g/mol
• Exact Mass: 785.20
• IUPAC Name: 1-(7-fluoro-9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
• SMILES: CC1(C)c2cc(-c3nccc4c3ccc3c5ccccc5ccc43)[c-]cc2-c2ccc(F)cc21.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C32H21FN.C11H8N.Ir/c1-32(2)29-17-20(8-11-26(29)27-12-9-21(33)18-30(27)32)31-28-14-13-23-22-6-4-3-5-19(22)7-10-24(23)25(28)15-16-34-31;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-7,9-18H,1-2H3;1-6,8-9H;/q2*-1
• InChIKey: PFIKHHGGBBTKIX-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.93
LogP ≤ 5	11.00
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 1-(7-fluoro-9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine?

The IUPAC name of 1-(7-fluoro-9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine (CID 176775744) is 1-(7-fluoro-9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine.

What is the SMILES notation for 1-(7-fluoro-9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine?

The canonical SMILES for 1-(7-fluoro-9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine is CC1(C)c2cc(-c3nccc4c3ccc3c5ccccc5ccc43)[c-]cc2-c2ccc(F)cc21.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 1-(7-fluoro-9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine?

The InChIKey is PFIKHHGGBBTKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21FN.C11H8N.Ir/c1-32(2)29-17-20(8-11-26(29)27-12-9-21(33)18-30(27)32)31-28-14-13-23-22-6-4-3-5-19(22)7-10-24(23)25(28)15-16-34-31;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-7,9-18H,1-2H3;1-6,8-9H;/q2*-1;.

What are the key properties of 1-(7-fluoro-9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine?

1-(7-fluoro-9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine has a molecular weight of 784.93 g/mol, XLogP of 11.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-fluoro-9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine is sourced from PubChem (CID 176775744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).