1-[9-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-10-phenyl-6-piperidin-1-ylanthracen-2-yl]piperidine

C44H44N2Si — CID 59219954

About 1-[9-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-10-phenyl-6-piperidin-1-ylanthracen-2-yl]piperidine

1-[9-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-10-phenyl-6-piperidin-1-ylanthracen-2-yl]piperidine (PubChem CID 59219954) has the molecular formula C44H44N2Si and a molecular weight of 628.94 g/mol. Its IUPAC name is 1-[9-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-10-phenyl-6-piperidin-1-ylanthracen-2-yl]piperidine.

Molecular Properties

• Compound Name: 1-[9-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-10-phenyl-6-piperidin-1-ylanthracen-2-yl]piperidine
• PubChem CID: 59219954
• Molecular Formula: C44H44N2Si
• Molecular Weight: 628.94 g/mol
• Exact Mass: 628.33
• IUPAC Name: 1-[9-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-10-phenyl-6-piperidin-1-ylanthracen-2-yl]piperidine
• SMILES: C[Si]1(C)c2ccccc2-c2cc(-c3c4ccc(N5CCCCC5)cc4c(-c4ccccc4)c4ccc(N5CCCCC5)cc34)ccc21
• InChI: InChI=1S/C44H44N2Si/c1-47(2)41-17-9-8-16-35(41)38-28-32(18-23-42(38)47)44-37-22-20-33(45-24-10-4-11-25-45)29-39(37)43(31-14-6-3-7-15-31)36-21-19-34(30-40(36)44)46-26-12-5-13-27-46/h3,6-9,14-23,28-30H,4-5,10-13,24-27H2,1-2H3
• InChIKey: TVBWSUAIDAEIMK-UHFFFAOYSA-N
• XLogP: 10.11
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.94
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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 1-[9-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-10-phenyl-6-piperidin-1-ylanthracen-2-yl]piperidine?

The IUPAC name of 1-[9-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-10-phenyl-6-piperidin-1-ylanthracen-2-yl]piperidine (CID 59219954) is 1-[9-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-10-phenyl-6-piperidin-1-ylanthracen-2-yl]piperidine.

What is the SMILES notation for 1-[9-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-10-phenyl-6-piperidin-1-ylanthracen-2-yl]piperidine?

The canonical SMILES for 1-[9-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-10-phenyl-6-piperidin-1-ylanthracen-2-yl]piperidine is C[Si]1(C)c2ccccc2-c2cc(-c3c4ccc(N5CCCCC5)cc4c(-c4ccccc4)c4ccc(N5CCCCC5)cc34)ccc21.

What is the InChIKey of 1-[9-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-10-phenyl-6-piperidin-1-ylanthracen-2-yl]piperidine?

The InChIKey is TVBWSUAIDAEIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N2Si/c1-47(2)41-17-9-8-16-35(41)38-28-32(18-23-42(38)47)44-37-22-20-33(45-24-10-4-11-25-45)29-39(37)43(31-14-6-3-7-15-31)36-21-19-34(30-40(36)44)46-26-12-5-13-27-46/h3,6-9,14-23,28-30H,4-5,10-13,24-27H2,1-2H3.

What are the key properties of 1-[9-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-10-phenyl-6-piperidin-1-ylanthracen-2-yl]piperidine?

1-[9-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-10-phenyl-6-piperidin-1-ylanthracen-2-yl]piperidine has a molecular weight of 628.94 g/mol, XLogP of 10.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-10-phenyl-6-piperidin-1-ylanthracen-2-yl]piperidine is sourced from PubChem (CID 59219954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).