2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;9,9-bis(2-ethylhexyl)-2,7-dimethylfluorene;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium

C60H76F3IrN2OS- — CID 158938213

About 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;9,9-bis(2-ethylhexyl)-2,7-dimethylfluorene;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium

2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;9,9-bis(2-ethylhexyl)-2,7-dimethylfluorene;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium (PubChem CID 158938213) has the molecular formula C60H76F3IrN2OS- and a molecular weight of 1122.56 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;9,9-bis(2-ethylhexyl)-2,7-dimethylfluorene;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium.

Molecular Properties

• Compound Name: 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;9,9-bis(2-ethylhexyl)-2,7-dimethylfluorene;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium
• PubChem CID: 158938213
• Molecular Formula: C60H76F3IrN2OS-
• Molecular Weight: 1122.56 g/mol
• Exact Mass: 1122.53
• IUPAC Name: 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;9,9-bis(2-ethylhexyl)-2,7-dimethylfluorene;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium
• SMILES: CCCCC(CC)CC1(CC(CC)CCCC)c2cc(C)ccc2-c2ccc(C)cc21.CCCCCC/N=C/c1cc(C)cc(C)c1O.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.[Ir]
• InChI: InChI=1S/C31H46.C15H23NO.C14H7F3NS.Ir/c1-7-11-13-25(9-3)21-31(22-26(10-4)14-12-8-2)29-19-23(5)15-17-27(29)28-18-16-24(6)20-30(28)31;1-4-5-6-7-8-16-11-14-10-12(2)9-13(3)15(14)17;15-14(16,17)10-5-6-11(18-8-10)13-7-9-3-1-2-4-12(9)19-13;/h15-20,25-26H,7-14,21-22H2,1-6H3;9-11,17H,4-8H2,1-3H3;1-6,8H;/q;;-1;/b;16-11+
• InChIKey: GNQWIMXFBBHGRO-HDAWDTCISA-N
• XLogP: 18.57
• TPSA: 45.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1122.56
LogP ≤ 5	18.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;9,9-bis(2-ethylhexyl)-2,7-dimethylfluorene;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium?

The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;9,9-bis(2-ethylhexyl)-2,7-dimethylfluorene;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium (CID 158938213) is 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;9,9-bis(2-ethylhexyl)-2,7-dimethylfluorene;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium.

What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;9,9-bis(2-ethylhexyl)-2,7-dimethylfluorene;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium?

The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;9,9-bis(2-ethylhexyl)-2,7-dimethylfluorene;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium is CCCCC(CC)CC1(CC(CC)CCCC)c2cc(C)ccc2-c2ccc(C)cc21.CCCCCC/N=C/c1cc(C)cc(C)c1O.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.[Ir].

What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;9,9-bis(2-ethylhexyl)-2,7-dimethylfluorene;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium?

The InChIKey is GNQWIMXFBBHGRO-HDAWDTCISA-N. The full InChI is InChI=1S/C31H46.C15H23NO.C14H7F3NS.Ir/c1-7-11-13-25(9-3)21-31(22-26(10-4)14-12-8-2)29-19-23(5)15-17-27(29)28-18-16-24(6)20-30(28)31;1-4-5-6-7-8-16-11-14-10-12(2)9-13(3)15(14)17;15-14(16,17)10-5-6-11(18-8-10)13-7-9-3-1-2-4-12(9)19-13;/h15-20,25-26H,7-14,21-22H2,1-6H3;9-11,17H,4-8H2,1-3H3;1-6,8H;/q;;-1;/b;16-11+;;.

What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;9,9-bis(2-ethylhexyl)-2,7-dimethylfluorene;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium?

2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;9,9-bis(2-ethylhexyl)-2,7-dimethylfluorene;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium has a molecular weight of 1122.56 g/mol, XLogP of 18.57, 19 rotatable bonds, 1 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)-5-(trifluoromethyl)pyridine;9,9-bis(2-ethylhexyl)-2,7-dimethylfluorene;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium is sourced from PubChem (CID 158938213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).