4-[4-[4-(9,9-dimethylxanthen-4-yl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]-10,10-dimethylbenzo[b][1,4]benzoxasiline

C45H42O2Si — CID 174068734

About 4-[4-[4-(9,9-dimethylxanthen-4-yl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]-10,10-dimethylbenzo[b][1,4]benzoxasiline

4-[4-[4-(9,9-dimethylxanthen-4-yl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]-10,10-dimethylbenzo[b][1,4]benzoxasiline (PubChem CID 174068734) has the molecular formula C45H42O2Si and a molecular weight of 642.92 g/mol. Its IUPAC name is 4-[4-[4-(9,9-dimethylxanthen-4-yl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]-10,10-dimethylbenzo[b][1,4]benzoxasiline.

Molecular Properties

• Compound Name: 4-[4-[4-(9,9-dimethylxanthen-4-yl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]-10,10-dimethylbenzo[b][1,4]benzoxasiline
• PubChem CID: 174068734
• Molecular Formula: C45H42O2Si
• Molecular Weight: 642.92 g/mol
• Exact Mass: 642.30
• IUPAC Name: 4-[4-[4-(9,9-dimethylxanthen-4-yl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]-10,10-dimethylbenzo[b][1,4]benzoxasiline
• SMILES: Cc1cc(-c2cccc3c2Oc2ccccc2C3(C)C)c(C)cc1-c1cc(C)c(-c2cccc3c2Oc2ccccc2[Si]3(C)C)cc1C
• InChI: InChI=1S/C45H42O2Si/c1-27-25-35(29(3)23-33(27)31-15-13-18-38-43(31)46-39-19-10-9-17-37(39)45(38,5)6)36-26-28(2)34(24-30(36)4)32-16-14-22-42-44(32)47-40-20-11-12-21-41(40)48(42,7)8/h9-26H,1-8H3
• InChIKey: ZRPPCVNXZVFLKV-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.92
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(9,9-dimethylxanthen-4-yl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]-10,10-dimethylbenzo[b][1,4]benzoxasiline?

The IUPAC name of 4-[4-[4-(9,9-dimethylxanthen-4-yl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]-10,10-dimethylbenzo[b][1,4]benzoxasiline (CID 174068734) is 4-[4-[4-(9,9-dimethylxanthen-4-yl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]-10,10-dimethylbenzo[b][1,4]benzoxasiline.

What is the SMILES notation for 4-[4-[4-(9,9-dimethylxanthen-4-yl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]-10,10-dimethylbenzo[b][1,4]benzoxasiline?

The canonical SMILES for 4-[4-[4-(9,9-dimethylxanthen-4-yl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]-10,10-dimethylbenzo[b][1,4]benzoxasiline is Cc1cc(-c2cccc3c2Oc2ccccc2C3(C)C)c(C)cc1-c1cc(C)c(-c2cccc3c2Oc2ccccc2[Si]3(C)C)cc1C.

What is the InChIKey of 4-[4-[4-(9,9-dimethylxanthen-4-yl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]-10,10-dimethylbenzo[b][1,4]benzoxasiline?

The InChIKey is ZRPPCVNXZVFLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42O2Si/c1-27-25-35(29(3)23-33(27)31-15-13-18-38-43(31)46-39-19-10-9-17-37(39)45(38,5)6)36-26-28(2)34(24-30(36)4)32-16-14-22-42-44(32)47-40-20-11-12-21-41(40)48(42,7)8/h9-26H,1-8H3.

What are the key properties of 4-[4-[4-(9,9-dimethylxanthen-4-yl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]-10,10-dimethylbenzo[b][1,4]benzoxasiline?

4-[4-[4-(9,9-dimethylxanthen-4-yl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]-10,10-dimethylbenzo[b][1,4]benzoxasiline has a molecular weight of 642.92 g/mol, XLogP of 11.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(9,9-dimethylxanthen-4-yl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]-10,10-dimethylbenzo[b][1,4]benzoxasiline is sourced from PubChem (CID 174068734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).