6-[4-(5-carbazol-9-ylhexan-3-yl)phenyl]hexane-2,4-dione;iridium;methane;5-methyl-12-(7-methyl-9,9-dioctylfluoren-2-yl)tetracene;bis(2-phenylpyridine)

C105H121IrN3O2-2 — CID 159401165

About 6-[4-(5-carbazol-9-ylhexan-3-yl)phenyl]hexane-2,4-dione;iridium;methane;5-methyl-12-(7-methyl-9,9-dioctylfluoren-2-yl)tetracene;bis(2-phenylpyridine)

6-[4-(5-carbazol-9-ylhexan-3-yl)phenyl]hexane-2,4-dione;iridium;methane;5-methyl-12-(7-methyl-9,9-dioctylfluoren-2-yl)tetracene;bis(2-phenylpyridine) (PubChem CID 159401165) has the molecular formula C105H121IrN3O2-2 and a molecular weight of 1649.36 g/mol. Its IUPAC name is 6-[4-(5-carbazol-9-ylhexan-3-yl)phenyl]hexane-2,4-dione;iridium;methane;5-methyl-12-(7-methyl-9,9-dioctylfluoren-2-yl)tetracene;bis(2-phenylpyridine).

Molecular Properties

• Compound Name: 6-[4-(5-carbazol-9-ylhexan-3-yl)phenyl]hexane-2,4-dione;iridium;methane;5-methyl-12-(7-methyl-9,9-dioctylfluoren-2-yl)tetracene;bis(2-phenylpyridine)
• PubChem CID: 159401165
• Molecular Formula: C105H121IrN3O2-2
• Molecular Weight: 1649.36 g/mol
• Exact Mass: 1648.91
• IUPAC Name: 6-[4-(5-carbazol-9-ylhexan-3-yl)phenyl]hexane-2,4-dione;iridium;methane;5-methyl-12-(7-methyl-9,9-dioctylfluoren-2-yl)tetracene;bis(2-phenylpyridine)
• SMILES: C.C.C.C.CCC(CC(C)n1c2ccccc2c2ccccc21)c1ccc(CCC(=O)CC(C)=O)cc1.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3c4ccccc4c(C)c4cc5ccccc5cc34)cc21.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C49H56.C30H33NO2.2C11H8N.4CH4.Ir/c1-5-7-9-11-13-19-29-49(30-20-14-12-10-8-6-2)46-31-35(3)25-27-41(46)42-28-26-39(34-47(42)49)48-43-24-18-17-23-40(43)36(4)44-32-37-21-15-16-22-38(37)33-45(44)48;1-4-24(25-16-13-23(14-17-25)15-18-26(33)20-22(3)32)19-21(2)31-29-11-7-5-9-27(29)28-10-6-8-12-30(28)31;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;/h15-18,21-28,31-34H,5-14,19-20,29-30H2,1-4H3;5-14,16-17,21,24H,4,15,18-20H2,1-3H3;2*1-6,8-9H;4*1H4;/q;;2*-1
• InChIKey: OBCCKNUCTPEONO-UHFFFAOYSA-N
• XLogP: 30.26
• TPSA: 64.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 27
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1649.36
LogP ≤ 5	30.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(5-carbazol-9-ylhexan-3-yl)phenyl]hexane-2,4-dione;iridium;methane;5-methyl-12-(7-methyl-9,9-dioctylfluoren-2-yl)tetracene;bis(2-phenylpyridine)?

The IUPAC name of 6-[4-(5-carbazol-9-ylhexan-3-yl)phenyl]hexane-2,4-dione;iridium;methane;5-methyl-12-(7-methyl-9,9-dioctylfluoren-2-yl)tetracene;bis(2-phenylpyridine) (CID 159401165) is 6-[4-(5-carbazol-9-ylhexan-3-yl)phenyl]hexane-2,4-dione;iridium;methane;5-methyl-12-(7-methyl-9,9-dioctylfluoren-2-yl)tetracene;bis(2-phenylpyridine).

What is the SMILES notation for 6-[4-(5-carbazol-9-ylhexan-3-yl)phenyl]hexane-2,4-dione;iridium;methane;5-methyl-12-(7-methyl-9,9-dioctylfluoren-2-yl)tetracene;bis(2-phenylpyridine)?

The canonical SMILES for 6-[4-(5-carbazol-9-ylhexan-3-yl)phenyl]hexane-2,4-dione;iridium;methane;5-methyl-12-(7-methyl-9,9-dioctylfluoren-2-yl)tetracene;bis(2-phenylpyridine) is C.C.C.C.CCC(CC(C)n1c2ccccc2c2ccccc21)c1ccc(CCC(=O)CC(C)=O)cc1.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3c4ccccc4c(C)c4cc5ccccc5cc34)cc21.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 6-[4-(5-carbazol-9-ylhexan-3-yl)phenyl]hexane-2,4-dione;iridium;methane;5-methyl-12-(7-methyl-9,9-dioctylfluoren-2-yl)tetracene;bis(2-phenylpyridine)?

The InChIKey is OBCCKNUCTPEONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56.C30H33NO2.2C11H8N.4CH4.Ir/c1-5-7-9-11-13-19-29-49(30-20-14-12-10-8-6-2)46-31-35(3)25-27-41(46)42-28-26-39(34-47(42)49)48-43-24-18-17-23-40(43)36(4)44-32-37-21-15-16-22-38(37)33-45(44)48;1-4-24(25-16-13-23(14-17-25)15-18-26(33)20-22(3)32)19-21(2)31-29-11-7-5-9-27(29)28-10-6-8-12-30(28)31;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;/h15-18,21-28,31-34H,5-14,19-20,29-30H2,1-4H3;5-14,16-17,21,24H,4,15,18-20H2,1-3H3;2*1-6,8-9H;4*1H4;/q;;2*-1;;;;;.

What are the key properties of 6-[4-(5-carbazol-9-ylhexan-3-yl)phenyl]hexane-2,4-dione;iridium;methane;5-methyl-12-(7-methyl-9,9-dioctylfluoren-2-yl)tetracene;bis(2-phenylpyridine)?

6-[4-(5-carbazol-9-ylhexan-3-yl)phenyl]hexane-2,4-dione;iridium;methane;5-methyl-12-(7-methyl-9,9-dioctylfluoren-2-yl)tetracene;bis(2-phenylpyridine) has a molecular weight of 1649.36 g/mol, XLogP of 30.26, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(5-carbazol-9-ylhexan-3-yl)phenyl]hexane-2,4-dione;iridium;methane;5-methyl-12-(7-methyl-9,9-dioctylfluoren-2-yl)tetracene;bis(2-phenylpyridine) is sourced from PubChem (CID 159401165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).