tris(9-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)carbazole);iridium(3+)

C102H81IrN6 — CID 139253806

About tris(9-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)carbazole);iridium(3+)

tris(9-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)carbazole);iridium(3+) (PubChem CID 139253806) has the molecular formula C102H81IrN6 and a molecular weight of 1583.03 g/mol. Its IUPAC name is tris(9-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)carbazole);iridium(3+).

Molecular Properties

• Compound Name: tris(9-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)carbazole);iridium(3+)
• PubChem CID: 139253806
• Molecular Formula: C102H81IrN6
• Molecular Weight: 1583.03 g/mol
• Exact Mass: 1582.62
• IUPAC Name: tris(9-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)carbazole);iridium(3+)
• SMILES: CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(-n3c4ccccc4c4ccccc43)cc21.CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(-n3c4ccccc4c4ccccc43)cc21.CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(-n3c4ccccc4c4ccccc43)cc21.[Ir+3]
• InChI: InChI=1S/3C34H27N2.Ir/c3*1-3-34(4-2)29-21-23(31-13-9-10-20-35-31)16-18-25(29)26-19-17-24(22-30(26)34)36-32-14-7-5-11-27(32)28-12-6-8-15-33(28)36;/h3*5-15,17-22H,3-4H2,1-2H3;/q3*-1;+3
• InChIKey: CSWFKQPZRLBOKV-UHFFFAOYSA-N
• XLogP: 26.19
• TPSA: 53.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1583.03
LogP ≤ 5	26.19
H-Bond Donors ≤ 5	0
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 tris(9-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)carbazole);iridium(3+)?

The IUPAC name of tris(9-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)carbazole);iridium(3+) (CID 139253806) is tris(9-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)carbazole);iridium(3+).

What is the SMILES notation for tris(9-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)carbazole);iridium(3+)?

The canonical SMILES for tris(9-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)carbazole);iridium(3+) is CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(-n3c4ccccc4c4ccccc43)cc21.CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(-n3c4ccccc4c4ccccc43)cc21.CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(-n3c4ccccc4c4ccccc43)cc21.[Ir+3].

What is the InChIKey of tris(9-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)carbazole);iridium(3+)?

The InChIKey is CSWFKQPZRLBOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C34H27N2.Ir/c3*1-3-34(4-2)29-21-23(31-13-9-10-20-35-31)16-18-25(29)26-19-17-24(22-30(26)34)36-32-14-7-5-11-27(32)28-12-6-8-15-33(28)36;/h3*5-15,17-22H,3-4H2,1-2H3;/q3*-1;+3.

What are the key properties of tris(9-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)carbazole);iridium(3+)?

tris(9-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)carbazole);iridium(3+) has a molecular weight of 1583.03 g/mol, XLogP of 26.19, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tris(9-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)carbazole);iridium(3+) is sourced from PubChem (CID 139253806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).