2-[4-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;iridium

C34H24IrN- — CID 59470259

About 2-[4-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;iridium

2-[4-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;iridium (PubChem CID 59470259) has the molecular formula C34H24IrN- and a molecular weight of 638.79 g/mol. Its IUPAC name is 2-[4-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;iridium.

Molecular Properties

• Compound Name: 2-[4-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;iridium
• PubChem CID: 59470259
• Molecular Formula: C34H24IrN-
• Molecular Weight: 638.79 g/mol
• Exact Mass: 639.15
• IUPAC Name: 2-[4-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;iridium
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3c[c-]c(-c4cc5c(ccc6ccccc65)cn4)cc3)cc21.[Ir]
• InChI: InChI=1S/C34H24N.Ir/c1-34(2)31-10-6-5-9-28(31)29-18-17-25(19-32(29)34)22-11-14-24(15-12-22)33-20-30-26(21-35-33)16-13-23-7-3-4-8-27(23)30;/h3-14,16-21H,1-2H3;/q-1
• InChIKey: HHFOYQKZDIHZHZ-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.79
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 2-[4-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;iridium?

The IUPAC name of 2-[4-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;iridium (CID 59470259) is 2-[4-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;iridium.

What is the SMILES notation for 2-[4-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;iridium?

The canonical SMILES for 2-[4-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;iridium is CC1(C)c2ccccc2-c2ccc(-c3c[c-]c(-c4cc5c(ccc6ccccc65)cn4)cc3)cc21.[Ir].

What is the InChIKey of 2-[4-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;iridium?

The InChIKey is HHFOYQKZDIHZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N.Ir/c1-34(2)31-10-6-5-9-28(31)29-18-17-25(19-32(29)34)22-11-14-24(15-12-22)33-20-30-26(21-35-33)16-13-23-7-3-4-8-27(23)30;/h3-14,16-21H,1-2H3;/q-1;.

What are the key properties of 2-[4-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;iridium?

2-[4-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;iridium has a molecular weight of 638.79 g/mol, XLogP of 8.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;iridium is sourced from PubChem (CID 59470259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).