2-(5',5'-dimethyl-2',8'-dinaphthalen-2-ylspiro[3,6-dihydro-1H-inden-6-ide-2,10'-benzo[b][1]benzosiline]-5-yl)pyridine;iridium

C48H36IrNSi- — CID 58793115

About 2-(5',5'-dimethyl-2',8'-dinaphthalen-2-ylspiro[3,6-dihydro-1H-inden-6-ide-2,10'-benzo[b][1]benzosiline]-5-yl)pyridine;iridium

2-(5',5'-dimethyl-2',8'-dinaphthalen-2-ylspiro[3,6-dihydro-1H-inden-6-ide-2,10'-benzo[b][1]benzosiline]-5-yl)pyridine;iridium (PubChem CID 58793115) has the molecular formula C48H36IrNSi- and a molecular weight of 847.13 g/mol. Its IUPAC name is 2-(5',5'-dimethyl-2',8'-dinaphthalen-2-ylspiro[3,6-dihydro-1H-inden-6-ide-2,10'-benzo[b][1]benzosiline]-5-yl)pyridine;iridium.

Molecular Properties

• Compound Name: 2-(5',5'-dimethyl-2',8'-dinaphthalen-2-ylspiro[3,6-dihydro-1H-inden-6-ide-2,10'-benzo[b][1]benzosiline]-5-yl)pyridine;iridium
• PubChem CID: 58793115
• Molecular Formula: C48H36IrNSi-
• Molecular Weight: 847.13 g/mol
• Exact Mass: 847.23
• IUPAC Name: 2-(5',5'-dimethyl-2',8'-dinaphthalen-2-ylspiro[3,6-dihydro-1H-inden-6-ide-2,10'-benzo[b][1]benzosiline]-5-yl)pyridine;iridium
• SMILES: C[Si]1(C)c2ccc(-c3ccc4ccccc4c3)cc2C2(Cc3c[c-]c(-c4ccccn4)cc3C2)c2cc(-c3ccc4ccccc4c3)ccc21.[Ir]
• InChI: InChI=1S/C48H36NSi.Ir/c1-50(2)46-22-20-38(36-16-14-32-9-3-5-11-34(32)25-36)28-43(46)48(30-41-19-18-40(27-42(41)31-48)45-13-7-8-24-49-45)44-29-39(21-23-47(44)50)37-17-15-33-10-4-6-12-35(33)26-37;/h3-17,19-29H,30-31H2,1-2H3;/q-1
• InChIKey: OOJLUGURHKWXOT-UHFFFAOYSA-N
• XLogP: 10.41
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.13
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5',5'-dimethyl-2',8'-dinaphthalen-2-ylspiro[3,6-dihydro-1H-inden-6-ide-2,10'-benzo[b][1]benzosiline]-5-yl)pyridine;iridium?

The IUPAC name of 2-(5',5'-dimethyl-2',8'-dinaphthalen-2-ylspiro[3,6-dihydro-1H-inden-6-ide-2,10'-benzo[b][1]benzosiline]-5-yl)pyridine;iridium (CID 58793115) is 2-(5',5'-dimethyl-2',8'-dinaphthalen-2-ylspiro[3,6-dihydro-1H-inden-6-ide-2,10'-benzo[b][1]benzosiline]-5-yl)pyridine;iridium.

What is the SMILES notation for 2-(5',5'-dimethyl-2',8'-dinaphthalen-2-ylspiro[3,6-dihydro-1H-inden-6-ide-2,10'-benzo[b][1]benzosiline]-5-yl)pyridine;iridium?

The canonical SMILES for 2-(5',5'-dimethyl-2',8'-dinaphthalen-2-ylspiro[3,6-dihydro-1H-inden-6-ide-2,10'-benzo[b][1]benzosiline]-5-yl)pyridine;iridium is C[Si]1(C)c2ccc(-c3ccc4ccccc4c3)cc2C2(Cc3c[c-]c(-c4ccccn4)cc3C2)c2cc(-c3ccc4ccccc4c3)ccc21.[Ir].

What is the InChIKey of 2-(5',5'-dimethyl-2',8'-dinaphthalen-2-ylspiro[3,6-dihydro-1H-inden-6-ide-2,10'-benzo[b][1]benzosiline]-5-yl)pyridine;iridium?

The InChIKey is OOJLUGURHKWXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36NSi.Ir/c1-50(2)46-22-20-38(36-16-14-32-9-3-5-11-34(32)25-36)28-43(46)48(30-41-19-18-40(27-42(41)31-48)45-13-7-8-24-49-45)44-29-39(21-23-47(44)50)37-17-15-33-10-4-6-12-35(33)26-37;/h3-17,19-29H,30-31H2,1-2H3;/q-1;.

What are the key properties of 2-(5',5'-dimethyl-2',8'-dinaphthalen-2-ylspiro[3,6-dihydro-1H-inden-6-ide-2,10'-benzo[b][1]benzosiline]-5-yl)pyridine;iridium?

2-(5',5'-dimethyl-2',8'-dinaphthalen-2-ylspiro[3,6-dihydro-1H-inden-6-ide-2,10'-benzo[b][1]benzosiline]-5-yl)pyridine;iridium has a molecular weight of 847.13 g/mol, XLogP of 10.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5',5'-dimethyl-2',8'-dinaphthalen-2-ylspiro[3,6-dihydro-1H-inden-6-ide-2,10'-benzo[b][1]benzosiline]-5-yl)pyridine;iridium is sourced from PubChem (CID 58793115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).