bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(2-bromo-7-methyl-9-octylfluoren-9-yl)hexane-2,4-diol;iridium;4,4,5,5-tetramethyl-2-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,2-dioxaborolane

C80H87B2BrIrN2O6S2-2 — CID 159696714

About bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(2-bromo-7-methyl-9-octylfluoren-9-yl)hexane-2,4-diol;iridium;4,4,5,5-tetramethyl-2-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,2-dioxaborolane

bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(2-bromo-7-methyl-9-octylfluoren-9-yl)hexane-2,4-diol;iridium;4,4,5,5-tetramethyl-2-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,2-dioxaborolane (PubChem CID 159696714) has the molecular formula C80H87B2BrIrN2O6S2-2 and a molecular weight of 1530.46 g/mol. Its IUPAC name is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(2-bromo-7-methyl-9-octylfluoren-9-yl)hexane-2,4-diol;iridium;4,4,5,5-tetramethyl-2-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(2-bromo-7-methyl-9-octylfluoren-9-yl)hexane-2,4-diol;iridium;4,4,5,5-tetramethyl-2-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,2-dioxaborolane
• PubChem CID: 159696714
• Molecular Formula: C80H87B2BrIrN2O6S2-2
• Molecular Weight: 1530.46 g/mol
• Exact Mass: 1529.50
• IUPAC Name: bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(2-bromo-7-methyl-9-octylfluoren-9-yl)hexane-2,4-diol;iridium;4,4,5,5-tetramethyl-2-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2c3ccccc3c(B3OC(C)(C)C(C)(C)O3)c3ccccc23)OC1(C)C.CCCCCCCCC1(CCC(O)CC(C)O)c2cc(C)ccc2-c2ccc(Br)cc21.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
• InChI: InChI=1S/C28H39BrO2.C26H32B2O4.2C13H8NS.Ir/c1-4-5-6-7-8-9-15-28(16-14-23(31)18-21(3)30)26-17-20(2)10-12-24(26)25-13-11-22(29)19-27(25)28;1-23(2)24(3,4)30-27(29-23)21-17-13-9-11-15-19(17)22(20-16-12-10-14-18(20)21)28-31-25(5,6)26(7,8)32-28;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h10-13,17,19,21,23,30-31H,4-9,14-16,18H2,1-3H3;9-16H,1-8H3;2*1-8H;/q;;2*-1
• InChIKey: JBPRSHCSNXTWPU-UHFFFAOYSA-N
• XLogP: 19.80
• TPSA: 103.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1530.46
LogP ≤ 5	19.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(2-bromo-7-methyl-9-octylfluoren-9-yl)hexane-2,4-diol;iridium;4,4,5,5-tetramethyl-2-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,2-dioxaborolane?

The IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(2-bromo-7-methyl-9-octylfluoren-9-yl)hexane-2,4-diol;iridium;4,4,5,5-tetramethyl-2-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,2-dioxaborolane (CID 159696714) is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(2-bromo-7-methyl-9-octylfluoren-9-yl)hexane-2,4-diol;iridium;4,4,5,5-tetramethyl-2-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,2-dioxaborolane.

What is the SMILES notation for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(2-bromo-7-methyl-9-octylfluoren-9-yl)hexane-2,4-diol;iridium;4,4,5,5-tetramethyl-2-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,2-dioxaborolane?

The canonical SMILES for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(2-bromo-7-methyl-9-octylfluoren-9-yl)hexane-2,4-diol;iridium;4,4,5,5-tetramethyl-2-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,2-dioxaborolane is CC1(C)OB(c2c3ccccc3c(B3OC(C)(C)C(C)(C)O3)c3ccccc23)OC1(C)C.CCCCCCCCC1(CCC(O)CC(C)O)c2cc(C)ccc2-c2ccc(Br)cc21.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.

What is the InChIKey of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(2-bromo-7-methyl-9-octylfluoren-9-yl)hexane-2,4-diol;iridium;4,4,5,5-tetramethyl-2-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,2-dioxaborolane?

The InChIKey is JBPRSHCSNXTWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39BrO2.C26H32B2O4.2C13H8NS.Ir/c1-4-5-6-7-8-9-15-28(16-14-23(31)18-21(3)30)26-17-20(2)10-12-24(26)25-13-11-22(29)19-27(25)28;1-23(2)24(3,4)30-27(29-23)21-17-13-9-11-15-19(17)22(20-16-12-10-14-18(20)21)28-31-25(5,6)26(7,8)32-28;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h10-13,17,19,21,23,30-31H,4-9,14-16,18H2,1-3H3;9-16H,1-8H3;2*1-8H;/q;;2*-1;.

What are the key properties of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(2-bromo-7-methyl-9-octylfluoren-9-yl)hexane-2,4-diol;iridium;4,4,5,5-tetramethyl-2-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,2-dioxaborolane?

bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(2-bromo-7-methyl-9-octylfluoren-9-yl)hexane-2,4-diol;iridium;4,4,5,5-tetramethyl-2-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,2-dioxaborolane has a molecular weight of 1530.46 g/mol, XLogP of 19.80, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(2-bromo-7-methyl-9-octylfluoren-9-yl)hexane-2,4-diol;iridium;4,4,5,5-tetramethyl-2-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 159696714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).