1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;1-(9,9-dimethylfluoren-2-yl)isoquinoline;iridium;bis(3-isoquinolin-1-yl-5,5-dimethylindeno[1,2-c]pyridine);methane

C95H77IrN6- — CID 157062639

About 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;1-(9,9-dimethylfluoren-2-yl)isoquinoline;iridium;bis(3-isoquinolin-1-yl-5,5-dimethylindeno[1,2-c]pyridine);methane

1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;1-(9,9-dimethylfluoren-2-yl)isoquinoline;iridium;bis(3-isoquinolin-1-yl-5,5-dimethylindeno[1,2-c]pyridine);methane (PubChem CID 157062639) has the molecular formula C95H77IrN6- and a molecular weight of 1494.92 g/mol. Its IUPAC name is 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;1-(9,9-dimethylfluoren-2-yl)isoquinoline;iridium;bis(3-isoquinolin-1-yl-5,5-dimethylindeno[1,2-c]pyridine);methane.

Molecular Properties

• Compound Name: 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;1-(9,9-dimethylfluoren-2-yl)isoquinoline;iridium;bis(3-isoquinolin-1-yl-5,5-dimethylindeno[1,2-c]pyridine);methane
• PubChem CID: 157062639
• Molecular Formula: C95H77IrN6-
• Molecular Weight: 1494.92 g/mol
• Exact Mass: 1494.58
• IUPAC Name: 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;1-(9,9-dimethylfluoren-2-yl)isoquinoline;iridium;bis(3-isoquinolin-1-yl-5,5-dimethylindeno[1,2-c]pyridine);methane
• SMILES: C.CC1(C)c2ccccc2-c2c[c-]c(-c3nccc4ccccc34)cc21.CC1(C)c2ccccc2-c2ccc(-c3nccc4ccccc34)cc21.CC1(C)c2ccccc2-c2cnc(-c3nccc4ccccc34)cc21.CC1(C)c2ccccc2-c2cnc(-c3nccc4ccccc34)cc21.[Ir]
• InChI: InChI=1S/C24H19N.C24H18N.2C23H18N2.CH4.Ir/c2*1-24(2)21-10-6-5-9-19(21)20-12-11-17(15-22(20)24)23-18-8-4-3-7-16(18)13-14-25-23;2*1-23(2)19-10-6-5-9-17(19)18-14-25-21(13-20(18)23)22-16-8-4-3-7-15(16)11-12-24-22;;/h3-15H,1-2H3;3-10,12-15H,1-2H3;2*3-14H,1-2H3;1H4;/q;-1
• InChIKey: PBFYXVXDZCBRBI-UHFFFAOYSA-N
• XLogP: 24.06
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1494.92
LogP ≤ 5	24.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;1-(9,9-dimethylfluoren-2-yl)isoquinoline;iridium;bis(3-isoquinolin-1-yl-5,5-dimethylindeno[1,2-c]pyridine);methane?

The IUPAC name of 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;1-(9,9-dimethylfluoren-2-yl)isoquinoline;iridium;bis(3-isoquinolin-1-yl-5,5-dimethylindeno[1,2-c]pyridine);methane (CID 157062639) is 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;1-(9,9-dimethylfluoren-2-yl)isoquinoline;iridium;bis(3-isoquinolin-1-yl-5,5-dimethylindeno[1,2-c]pyridine);methane.

What is the SMILES notation for 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;1-(9,9-dimethylfluoren-2-yl)isoquinoline;iridium;bis(3-isoquinolin-1-yl-5,5-dimethylindeno[1,2-c]pyridine);methane?

The canonical SMILES for 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;1-(9,9-dimethylfluoren-2-yl)isoquinoline;iridium;bis(3-isoquinolin-1-yl-5,5-dimethylindeno[1,2-c]pyridine);methane is C.CC1(C)c2ccccc2-c2c[c-]c(-c3nccc4ccccc34)cc21.CC1(C)c2ccccc2-c2ccc(-c3nccc4ccccc34)cc21.CC1(C)c2ccccc2-c2cnc(-c3nccc4ccccc34)cc21.CC1(C)c2ccccc2-c2cnc(-c3nccc4ccccc34)cc21.[Ir].

What is the InChIKey of 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;1-(9,9-dimethylfluoren-2-yl)isoquinoline;iridium;bis(3-isoquinolin-1-yl-5,5-dimethylindeno[1,2-c]pyridine);methane?

The InChIKey is PBFYXVXDZCBRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N.C24H18N.2C23H18N2.CH4.Ir/c2*1-24(2)21-10-6-5-9-19(21)20-12-11-17(15-22(20)24)23-18-8-4-3-7-16(18)13-14-25-23;2*1-23(2)19-10-6-5-9-17(19)18-14-25-21(13-20(18)23)22-16-8-4-3-7-15(16)11-12-24-22;;/h3-15H,1-2H3;3-10,12-15H,1-2H3;2*3-14H,1-2H3;1H4;/q;-1;;;;.

What are the key properties of 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;1-(9,9-dimethylfluoren-2-yl)isoquinoline;iridium;bis(3-isoquinolin-1-yl-5,5-dimethylindeno[1,2-c]pyridine);methane?

1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;1-(9,9-dimethylfluoren-2-yl)isoquinoline;iridium;bis(3-isoquinolin-1-yl-5,5-dimethylindeno[1,2-c]pyridine);methane has a molecular weight of 1494.92 g/mol, XLogP of 24.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;1-(9,9-dimethylfluoren-2-yl)isoquinoline;iridium;bis(3-isoquinolin-1-yl-5,5-dimethylindeno[1,2-c]pyridine);methane is sourced from PubChem (CID 157062639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).