2-dibenzofuran-3-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-(3-phenylphenyl)-1,3,5-triazine

C47H31N3O2Si — CID 167410143

About 2-dibenzofuran-3-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-(3-phenylphenyl)-1,3,5-triazine

2-dibenzofuran-3-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-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 167410143) has the molecular formula C47H31N3O2Si and a molecular weight of 697.87 g/mol. Its IUPAC name is 2-dibenzofuran-3-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-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-3-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-(3-phenylphenyl)-1,3,5-triazine
• PubChem CID: 167410143
• Molecular Formula: C47H31N3O2Si
• Molecular Weight: 697.87 g/mol
• Exact Mass: 697.22
• IUPAC Name: 2-dibenzofuran-3-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-(3-phenylphenyl)-1,3,5-triazine
• SMILES: C[Si]1(C)c2ccccc2-c2c1cc(-c1nc(-c3cccc(-c4ccccc4)c3)nc(-c3ccc4c(c3)oc3ccccc34)n1)c1c2oc2ccccc21
• InChI: InChI=1S/C47H31N3O2Si/c1-53(2)40-22-11-8-19-35(40)43-41(53)27-36(42-34-18-7-10-21-38(34)52-44(42)43)47-49-45(30-16-12-15-29(25-30)28-13-4-3-5-14-28)48-46(50-47)31-23-24-33-32-17-6-9-20-37(32)51-39(33)26-31/h3-27H,1-2H3
• InChIKey: CYOAEOIEPXSEAR-UHFFFAOYSA-N
• XLogP: 11.14
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.87
LogP ≤ 5	11.14
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-dibenzofuran-3-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-(3-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-3-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-(3-phenylphenyl)-1,3,5-triazine (CID 167410143) is 2-dibenzofuran-3-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-(3-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-dibenzofuran-3-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-(3-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-dibenzofuran-3-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-(3-phenylphenyl)-1,3,5-triazine is C[Si]1(C)c2ccccc2-c2c1cc(-c1nc(-c3cccc(-c4ccccc4)c3)nc(-c3ccc4c(c3)oc3ccccc34)n1)c1c2oc2ccccc21.

What is the InChIKey of 2-dibenzofuran-3-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-(3-phenylphenyl)-1,3,5-triazine?

The InChIKey is CYOAEOIEPXSEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3O2Si/c1-53(2)40-22-11-8-19-35(40)43-41(53)27-36(42-34-18-7-10-21-38(34)52-44(42)43)47-49-45(30-16-12-15-29(25-30)28-13-4-3-5-14-28)48-46(50-47)31-23-24-33-32-17-6-9-20-37(32)51-39(33)26-31/h3-27H,1-2H3.

What are the key properties of 2-dibenzofuran-3-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-(3-phenylphenyl)-1,3,5-triazine?

2-dibenzofuran-3-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-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 697.87 g/mol, XLogP of 11.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-3-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-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 167410143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).