2-(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)-4-(3-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazine

C45H31N3OSi — CID 167410127

About 2-(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)-4-(3-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazine

2-(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)-4-(3-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazine (PubChem CID 167410127) has the molecular formula C45H31N3OSi and a molecular weight of 657.85 g/mol. Its IUPAC name is 2-(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)-4-(3-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(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)-4-(3-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazine
• PubChem CID: 167410127
• Molecular Formula: C45H31N3OSi
• Molecular Weight: 657.85 g/mol
• Exact Mass: 657.22
• IUPAC Name: 2-(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)-4-(3-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazine
• SMILES: C[Si]1(C)c2ccccc2-c2c1cc(-c1nc(-c3ccccc3)nc(-c3cccc(-c4cccc5ccccc45)c3)n1)c1c2oc2ccccc21
• InChI: InChI=1S/C45H31N3OSi/c1-50(2)38-25-11-9-22-35(38)41-39(50)27-36(40-34-21-8-10-24-37(34)49-42(40)41)45-47-43(29-15-4-3-5-16-29)46-44(48-45)31-19-12-18-30(26-31)33-23-13-17-28-14-6-7-20-32(28)33/h3-27H,1-2H3
• InChIKey: GTCSVMOCCZOORN-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.85
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(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)-4-(3-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-(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)-4-(3-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazine (CID 167410127) is 2-(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)-4-(3-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-(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)-4-(3-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-(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)-4-(3-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazine is C[Si]1(C)c2ccccc2-c2c1cc(-c1nc(-c3ccccc3)nc(-c3cccc(-c4cccc5ccccc45)c3)n1)c1c2oc2ccccc21.

What is the InChIKey of 2-(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)-4-(3-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazine?

The InChIKey is GTCSVMOCCZOORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3OSi/c1-50(2)38-25-11-9-22-35(38)41-39(50)27-36(40-34-21-8-10-24-37(34)49-42(40)41)45-47-43(29-15-4-3-5-16-29)46-44(48-45)31-19-12-18-30(26-31)33-23-13-17-28-14-6-7-20-32(28)33/h3-27H,1-2H3.

What are the key properties of 2-(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)-4-(3-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazine?

2-(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)-4-(3-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazine has a molecular weight of 657.85 g/mol, XLogP of 10.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(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)-4-(3-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 167410127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).