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

C51H35N3OSi — CID 167410246

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-(4-naphthalen-2-ylphenyl)-6-(2-phenylphenyl)-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-(4-naphthalen-2-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine (PubChem CID 167410246) has the molecular formula C51H35N3OSi and a molecular weight of 733.95 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-(4-naphthalen-2-ylphenyl)-6-(2-phenylphenyl)-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-(4-naphthalen-2-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
• PubChem CID: 167410246
• Molecular Formula: C51H35N3OSi
• Molecular Weight: 733.95 g/mol
• Exact Mass: 733.25
• 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-(4-naphthalen-2-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
• SMILES: C[Si]1(C)c2ccccc2-c2c1cc(-c1nc(-c3ccc(-c4ccc5ccccc5c4)cc3)nc(-c3ccccc3-c3ccccc3)n1)c1c2oc2ccccc21
• InChI: InChI=1S/C51H35N3OSi/c1-56(2)44-23-13-11-21-41(44)47-45(56)31-42(46-40-20-10-12-22-43(40)55-48(46)47)51-53-49(52-50(54-51)39-19-9-8-18-38(39)34-15-4-3-5-16-34)35-27-24-33(25-28-35)37-29-26-32-14-6-7-17-36(32)30-37/h3-31H,1-2H3
• InChIKey: VZFIONIQRNQJQF-UHFFFAOYSA-N
• XLogP: 12.06
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.95
LogP ≤ 5	12.06
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-(4-naphthalen-2-ylphenyl)-6-(2-phenylphenyl)-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-(4-naphthalen-2-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine (CID 167410246) 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-(4-naphthalen-2-ylphenyl)-6-(2-phenylphenyl)-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-(4-naphthalen-2-ylphenyl)-6-(2-phenylphenyl)-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-(4-naphthalen-2-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine is C[Si]1(C)c2ccccc2-c2c1cc(-c1nc(-c3ccc(-c4ccc5ccccc5c4)cc3)nc(-c3ccccc3-c3ccccc3)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-(4-naphthalen-2-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine?

The InChIKey is VZFIONIQRNQJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35N3OSi/c1-56(2)44-23-13-11-21-41(44)47-45(56)31-42(46-40-20-10-12-22-43(40)55-48(46)47)51-53-49(52-50(54-51)39-19-9-8-18-38(39)34-15-4-3-5-16-34)35-27-24-33(25-28-35)37-29-26-32-14-6-7-17-36(32)30-37/h3-31H,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-(4-naphthalen-2-ylphenyl)-6-(2-phenylphenyl)-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-(4-naphthalen-2-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine has a molecular weight of 733.95 g/mol, XLogP of 12.06, 5 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-(4-naphthalen-2-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 167410246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).