2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[9-hexyl-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]tetradecane-2,4-dione;iridium

C77H98IrNO2S- — CID 21044175

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[9-hexyl-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]tetradecane-2,4-dione;iridium

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[9-hexyl-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]tetradecane-2,4-dione;iridium (PubChem CID 21044175) has the molecular formula C77H98IrNO2S- and a molecular weight of 1293.92 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[9-hexyl-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]tetradecane-2,4-dione;iridium.

Molecular Properties

• Compound Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[9-hexyl-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]tetradecane-2,4-dione;iridium
• PubChem CID: 21044175
• Molecular Formula: C77H98IrNO2S-
• Molecular Weight: 1293.92 g/mol
• Exact Mass: 1293.70
• IUPAC Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[9-hexyl-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]tetradecane-2,4-dione;iridium
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCC)(CCCCCCCCCCC(=O)CC(C)=O)c3cc(C)ccc3-4)cc21.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
• InChI: InChI=1S/C64H90O2.C13H8NS.Ir/c1-7-10-13-16-23-28-41-64(42-29-24-17-14-11-8-2)60-45-50(5)33-37-56(60)58-39-35-53(48-62(58)64)52-34-38-57-55-36-32-49(4)44-59(55)63(61(57)47-52,40-27-15-12-9-3)43-30-25-21-19-18-20-22-26-31-54(66)46-51(6)65;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h32-39,44-45,47-48H,7-31,40-43,46H2,1-6H3;1-8H;/q;-1
• InChIKey: CIEZEJNTRVSVEA-UHFFFAOYSA-N
• XLogP: 23.19
• TPSA: 47.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 34
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1293.92
LogP ≤ 5	23.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[9-hexyl-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]tetradecane-2,4-dione;iridium?

The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[9-hexyl-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]tetradecane-2,4-dione;iridium (CID 21044175) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[9-hexyl-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]tetradecane-2,4-dione;iridium.

What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[9-hexyl-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]tetradecane-2,4-dione;iridium?

The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[9-hexyl-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]tetradecane-2,4-dione;iridium is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCC)(CCCCCCCCCCC(=O)CC(C)=O)c3cc(C)ccc3-4)cc21.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.

What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[9-hexyl-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]tetradecane-2,4-dione;iridium?

The InChIKey is CIEZEJNTRVSVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H90O2.C13H8NS.Ir/c1-7-10-13-16-23-28-41-64(42-29-24-17-14-11-8-2)60-45-50(5)33-37-56(60)58-39-35-53(48-62(58)64)52-34-38-57-55-36-32-49(4)44-59(55)63(61(57)47-52,40-27-15-12-9-3)43-30-25-21-19-18-20-22-26-31-54(66)46-51(6)65;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h32-39,44-45,47-48H,7-31,40-43,46H2,1-6H3;1-8H;/q;-1;.

What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[9-hexyl-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]tetradecane-2,4-dione;iridium?

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[9-hexyl-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]tetradecane-2,4-dione;iridium has a molecular weight of 1293.92 g/mol, XLogP of 23.19, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[9-hexyl-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]tetradecane-2,4-dione;iridium is sourced from PubChem (CID 21044175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).