5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-dimethylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline

C44H40N2Si2 — CID 59220726

About 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-dimethylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline

5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-dimethylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline (PubChem CID 59220726) has the molecular formula C44H40N2Si2 and a molecular weight of 652.99 g/mol. Its IUPAC name is 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-dimethylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline.

Molecular Properties

• Compound Name: 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-dimethylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
• PubChem CID: 59220726
• Molecular Formula: C44H40N2Si2
• Molecular Weight: 652.99 g/mol
• Exact Mass: 652.27
• IUPAC Name: 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-dimethylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
• SMILES: Cc1c2ccc(N3c4ccccc4[Si](C)(C)c4ccccc43)cc2c(C)c2ccc(N3c4ccccc4[Si](C)(C)c4ccccc43)cc12
• InChI: InChI=1S/C44H40N2Si2/c1-29-33-25-23-32(46-39-17-9-13-21-43(39)48(5,6)44-22-14-10-18-40(44)46)28-36(33)30(2)34-26-24-31(27-35(29)34)45-37-15-7-11-19-41(37)47(3,4)42-20-12-8-16-38(42)45/h7-28H,1-6H3
• InChIKey: KDQANSABTJADFJ-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.99
LogP ≤ 5	9.82
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 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-dimethylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline?

The IUPAC name of 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-dimethylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline (CID 59220726) is 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-dimethylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline.

What is the SMILES notation for 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-dimethylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline?

The canonical SMILES for 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-dimethylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline is Cc1c2ccc(N3c4ccccc4[Si](C)(C)c4ccccc43)cc2c(C)c2ccc(N3c4ccccc4[Si](C)(C)c4ccccc43)cc12.

What is the InChIKey of 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-dimethylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline?

The InChIKey is KDQANSABTJADFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N2Si2/c1-29-33-25-23-32(46-39-17-9-13-21-43(39)48(5,6)44-22-14-10-18-40(44)46)28-36(33)30(2)34-26-24-31(27-35(29)34)45-37-15-7-11-19-41(37)47(3,4)42-20-12-8-16-38(42)45/h7-28H,1-6H3.

What are the key properties of 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-dimethylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline?

5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-dimethylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline has a molecular weight of 652.99 g/mol, XLogP of 9.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-dimethylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 59220726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).