2-dibenzothiophen-1-yl-4-(9,9-dimethyl-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-6-phenyl-1,3,5-triazine

C41H27N3OSSi — CID 167410196

About 2-dibenzothiophen-1-yl-4-(9,9-dimethyl-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-6-phenyl-1,3,5-triazine

2-dibenzothiophen-1-yl-4-(9,9-dimethyl-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-6-phenyl-1,3,5-triazine (PubChem CID 167410196) has the molecular formula C41H27N3OSSi and a molecular weight of 637.84 g/mol. Its IUPAC name is 2-dibenzothiophen-1-yl-4-(9,9-dimethyl-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-1-yl-4-(9,9-dimethyl-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-6-phenyl-1,3,5-triazine
• PubChem CID: 167410196
• Molecular Formula: C41H27N3OSSi
• Molecular Weight: 637.84 g/mol
• Exact Mass: 637.16
• IUPAC Name: 2-dibenzothiophen-1-yl-4-(9,9-dimethyl-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-6-phenyl-1,3,5-triazine
• SMILES: C[Si]1(C)c2ccccc2-c2c1cc(-c1nc(-c3ccccc3)nc(-c3cccc4sc5ccccc5c34)n1)c1c2oc2ccccc21
• InChI: InChI=1S/C41H27N3OSSi/c1-47(2)33-22-11-8-17-27(33)37-34(47)23-29(36-25-15-6-9-19-30(25)45-38(36)37)41-43-39(24-13-4-3-5-14-24)42-40(44-41)28-18-12-21-32-35(28)26-16-7-10-20-31(26)46-32/h3-23H,1-2H3
• InChIKey: KJYLVVAMIKANBK-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.84
LogP ≤ 5	9.94
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 2-dibenzothiophen-1-yl-4-(9,9-dimethyl-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-dibenzothiophen-1-yl-4-(9,9-dimethyl-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-6-phenyl-1,3,5-triazine (CID 167410196) is 2-dibenzothiophen-1-yl-4-(9,9-dimethyl-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-dibenzothiophen-1-yl-4-(9,9-dimethyl-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-dibenzothiophen-1-yl-4-(9,9-dimethyl-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-6-phenyl-1,3,5-triazine is C[Si]1(C)c2ccccc2-c2c1cc(-c1nc(-c3ccccc3)nc(-c3cccc4sc5ccccc5c34)n1)c1c2oc2ccccc21.

What is the InChIKey of 2-dibenzothiophen-1-yl-4-(9,9-dimethyl-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-6-phenyl-1,3,5-triazine?

The InChIKey is KJYLVVAMIKANBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N3OSSi/c1-47(2)33-22-11-8-17-27(33)37-34(47)23-29(36-25-15-6-9-19-30(25)45-38(36)37)41-43-39(24-13-4-3-5-14-24)42-40(44-41)28-18-12-21-32-35(28)26-16-7-10-20-31(26)46-32/h3-23H,1-2H3.

What are the key properties of 2-dibenzothiophen-1-yl-4-(9,9-dimethyl-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-6-phenyl-1,3,5-triazine?

2-dibenzothiophen-1-yl-4-(9,9-dimethyl-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 637.84 g/mol, XLogP of 9.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-1-yl-4-(9,9-dimethyl-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 167410196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).