N-phenanthren-9-yl-N,5,10,10-tetraphenylbenzo[b][1,4]benzazasilin-3-amine

C50H36N2Si — CID 147645389

About N-phenanthren-9-yl-N,5,10,10-tetraphenylbenzo[b][1,4]benzazasilin-3-amine

N-phenanthren-9-yl-N,5,10,10-tetraphenylbenzo[b][1,4]benzazasilin-3-amine (PubChem CID 147645389) has the molecular formula C50H36N2Si and a molecular weight of 692.94 g/mol. Its IUPAC name is N-phenanthren-9-yl-N,5,10,10-tetraphenylbenzo[b][1,4]benzazasilin-3-amine.

Molecular Properties

• Compound Name: N-phenanthren-9-yl-N,5,10,10-tetraphenylbenzo[b][1,4]benzazasilin-3-amine
• PubChem CID: 147645389
• Molecular Formula: C50H36N2Si
• Molecular Weight: 692.94 g/mol
• Exact Mass: 692.26
• IUPAC Name: N-phenanthren-9-yl-N,5,10,10-tetraphenylbenzo[b][1,4]benzazasilin-3-amine
• SMILES: c1ccc(N2c3ccccc3[Si](c3ccccc3)(c3ccccc3)c3ccc(N(c4ccccc4)c4cc5ccccc5c5ccccc45)cc32)cc1
• InChI: InChI=1S/C50H36N2Si/c1-5-20-38(21-6-1)51(47-35-37-19-13-14-28-43(37)44-29-15-16-30-45(44)47)40-33-34-50-48(36-40)52(39-22-7-2-8-23-39)46-31-17-18-32-49(46)53(50,41-24-9-3-10-25-41)42-26-11-4-12-27-42/h1-36H
• InChIKey: GILKBWCUAROWFJ-UHFFFAOYSA-N
• XLogP: 10.62
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.94
LogP ≤ 5	10.62
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_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-9-yl-N,5,10,10-tetraphenylbenzo[b][1,4]benzazasilin-3-amine?

The IUPAC name of N-phenanthren-9-yl-N,5,10,10-tetraphenylbenzo[b][1,4]benzazasilin-3-amine (CID 147645389) is N-phenanthren-9-yl-N,5,10,10-tetraphenylbenzo[b][1,4]benzazasilin-3-amine.

What is the SMILES notation for N-phenanthren-9-yl-N,5,10,10-tetraphenylbenzo[b][1,4]benzazasilin-3-amine?

The canonical SMILES for N-phenanthren-9-yl-N,5,10,10-tetraphenylbenzo[b][1,4]benzazasilin-3-amine is c1ccc(N2c3ccccc3[Si](c3ccccc3)(c3ccccc3)c3ccc(N(c4ccccc4)c4cc5ccccc5c5ccccc45)cc32)cc1.

What is the InChIKey of N-phenanthren-9-yl-N,5,10,10-tetraphenylbenzo[b][1,4]benzazasilin-3-amine?

The InChIKey is GILKBWCUAROWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36N2Si/c1-5-20-38(21-6-1)51(47-35-37-19-13-14-28-43(37)44-29-15-16-30-45(44)47)40-33-34-50-48(36-40)52(39-22-7-2-8-23-39)46-31-17-18-32-49(46)53(50,41-24-9-3-10-25-41)42-26-11-4-12-27-42/h1-36H.

What are the key properties of N-phenanthren-9-yl-N,5,10,10-tetraphenylbenzo[b][1,4]benzazasilin-3-amine?

N-phenanthren-9-yl-N,5,10,10-tetraphenylbenzo[b][1,4]benzazasilin-3-amine has a molecular weight of 692.94 g/mol, XLogP of 10.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-phenanthren-9-yl-N,5,10,10-tetraphenylbenzo[b][1,4]benzazasilin-3-amine is sourced from PubChem (CID 147645389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).