bis(2-(9,9-dibutyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)ethynyl-trimethylsilane);(Z)-4-hydroxypent-3-en-2-one;iridium

C67H80IrN2O2Si2-2 — CID 139249287

About bis(2-(9,9-dibutyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)ethynyl-trimethylsilane);(Z)-4-hydroxypent-3-en-2-one;iridium

bis(2-(9,9-dibutyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)ethynyl-trimethylsilane);(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 139249287) has the molecular formula C67H80IrN2O2Si2-2 and a molecular weight of 1193.78 g/mol. Its IUPAC name is bis(2-(9,9-dibutyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)ethynyl-trimethylsilane);(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: bis(2-(9,9-dibutyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)ethynyl-trimethylsilane);(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 139249287
• Molecular Formula: C67H80IrN2O2Si2-2
• Molecular Weight: 1193.78 g/mol
• Exact Mass: 1193.54
• IUPAC Name: bis(2-(9,9-dibutyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)ethynyl-trimethylsilane);(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.CCCCC1(CCCC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(C#C[Si](C)(C)C)cc21.CCCCC1(CCCC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(C#C[Si](C)(C)C)cc21.[Ir]
• InChI: InChI=1S/2C31H36NSi.C5H8O2.Ir/c2*1-6-8-18-31(19-9-7-2)28-22-24(17-21-33(3,4)5)13-15-26(28)27-16-14-25(23-29(27)31)30-12-10-11-20-32-30;1-4(6)3-5(2)7;/h2*10-13,15-16,20,22-23H,6-9,18-19H2,1-5H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-
• InChIKey: ORBRQXUGDSZMQL-DVACKJPTSA-N
• XLogP: 17.88
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1193.78
LogP ≤ 5	17.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-(9,9-dibutyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)ethynyl-trimethylsilane);(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of bis(2-(9,9-dibutyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)ethynyl-trimethylsilane);(Z)-4-hydroxypent-3-en-2-one;iridium (CID 139249287) is bis(2-(9,9-dibutyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)ethynyl-trimethylsilane);(Z)-4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for bis(2-(9,9-dibutyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)ethynyl-trimethylsilane);(Z)-4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for bis(2-(9,9-dibutyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)ethynyl-trimethylsilane);(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.CCCCC1(CCCC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(C#C[Si](C)(C)C)cc21.CCCCC1(CCCC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(C#C[Si](C)(C)C)cc21.[Ir].

What is the InChIKey of bis(2-(9,9-dibutyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)ethynyl-trimethylsilane);(Z)-4-hydroxypent-3-en-2-one;iridium?

The InChIKey is ORBRQXUGDSZMQL-DVACKJPTSA-N. The full InChI is InChI=1S/2C31H36NSi.C5H8O2.Ir/c2*1-6-8-18-31(19-9-7-2)28-22-24(17-21-33(3,4)5)13-15-26(28)27-16-14-25(23-29(27)31)30-12-10-11-20-32-30;1-4(6)3-5(2)7;/h2*10-13,15-16,20,22-23H,6-9,18-19H2,1-5H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.

What are the key properties of bis(2-(9,9-dibutyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)ethynyl-trimethylsilane);(Z)-4-hydroxypent-3-en-2-one;iridium?

bis(2-(9,9-dibutyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)ethynyl-trimethylsilane);(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 1193.78 g/mol, XLogP of 17.88, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(9,9-dibutyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)ethynyl-trimethylsilane);(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 139249287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).