4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)aniline

C59H45NO2S2Si — CID 123864613

About 4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)aniline

4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)aniline (PubChem CID 123864613) has the molecular formula C59H45NO2S2Si and a molecular weight of 892.23 g/mol. Its IUPAC name is 4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)aniline.

Molecular Properties

• Compound Name: 4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)aniline
• PubChem CID: 123864613
• Molecular Formula: C59H45NO2S2Si
• Molecular Weight: 892.23 g/mol
• Exact Mass: 891.27
• IUPAC Name: 4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)aniline
• SMILES: CC1(C)c2ccccc2Sc2c(-c3ccc(N(c4ccc(-c5cccc6c5Oc5ccccc5[Si]6(C)C)cc4)c4ccc(-c5cccc6c5Sc5ccccc5O6)cc4)cc3)cccc21
• InChI: InChI=1S/C59H45NO2S2Si/c1-59(2)47-17-5-8-22-52(47)63-57-45(15-11-18-48(57)59)39-28-34-42(35-29-39)60(43-36-30-40(31-37-43)46-16-12-21-51-58(46)64-53-23-9-6-19-49(53)61-51)41-32-26-38(27-33-41)44-14-13-25-55-56(44)62-50-20-7-10-24-54(50)65(55,3)4/h5-37H,1-4H3
• InChIKey: PLBJZLDEXWKMFV-UHFFFAOYSA-N
• XLogP: 16.13
• TPSA: 21.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.23
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)aniline?

The IUPAC name of 4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)aniline (CID 123864613) is 4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)aniline.

What is the SMILES notation for 4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)aniline?

The canonical SMILES for 4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)aniline is CC1(C)c2ccccc2Sc2c(-c3ccc(N(c4ccc(-c5cccc6c5Oc5ccccc5[Si]6(C)C)cc4)c4ccc(-c5cccc6c5Sc5ccccc5O6)cc4)cc3)cccc21.

What is the InChIKey of 4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)aniline?

The InChIKey is PLBJZLDEXWKMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H45NO2S2Si/c1-59(2)47-17-5-8-22-52(47)63-57-45(15-11-18-48(57)59)39-28-34-42(35-29-39)60(43-36-30-40(31-37-43)46-16-12-21-51-58(46)64-53-23-9-6-19-49(53)61-51)41-32-26-38(27-33-41)44-14-13-25-55-56(44)62-50-20-7-10-24-54(50)65(55,3)4/h5-37H,1-4H3.

What are the key properties of 4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)aniline?

4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)aniline has a molecular weight of 892.23 g/mol, XLogP of 16.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)aniline is sourced from PubChem (CID 123864613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).