18-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10,14,14-tetramethyl-21-phenyl-21λ5-phospha-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene 21-oxide

C44H36N3OPSi — CID 153291843

About 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10,14,14-tetramethyl-21-phenyl-21λ5-phospha-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene 21-oxide

18-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10,14,14-tetramethyl-21-phenyl-21λ5-phospha-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene 21-oxide (PubChem CID 153291843) has the molecular formula C44H36N3OPSi and a molecular weight of 681.85 g/mol. Its IUPAC name is 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10,14,14-tetramethyl-21-phenyl-21λ5-phospha-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene 21-oxide.

Molecular Properties

• Compound Name: 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10,14,14-tetramethyl-21-phenyl-21λ5-phospha-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene 21-oxide
• PubChem CID: 153291843
• Molecular Formula: C44H36N3OPSi
• Molecular Weight: 681.85 g/mol
• Exact Mass: 681.24
• IUPAC Name: 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10,14,14-tetramethyl-21-phenyl-21λ5-phospha-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene 21-oxide
• SMILES: CC1(C)c2ccccc2-c2cc3c(cc21)[Si](C)(C)c1ccc(-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)cc1P3(=O)c1ccccc1
• InChI: InChI=1S/C44H36N3OPSi/c1-44(2)35-23-15-14-22-33(35)34-27-38-40(28-36(34)44)50(3,4)39-25-24-31(26-37(39)49(38,48)32-20-12-7-13-21-32)43-46-41(29-16-8-5-9-17-29)45-42(47-43)30-18-10-6-11-19-30/h5-28H,1-4H3
• InChIKey: VMCLRXKMXOFMCT-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 55.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.85
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10,14,14-tetramethyl-21-phenyl-21λ5-phospha-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene 21-oxide?

The IUPAC name of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10,14,14-tetramethyl-21-phenyl-21λ5-phospha-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene 21-oxide (CID 153291843) is 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10,14,14-tetramethyl-21-phenyl-21λ5-phospha-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene 21-oxide.

What is the SMILES notation for 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10,14,14-tetramethyl-21-phenyl-21λ5-phospha-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene 21-oxide?

The canonical SMILES for 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10,14,14-tetramethyl-21-phenyl-21λ5-phospha-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene 21-oxide is CC1(C)c2ccccc2-c2cc3c(cc21)[Si](C)(C)c1ccc(-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)cc1P3(=O)c1ccccc1.

What is the InChIKey of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10,14,14-tetramethyl-21-phenyl-21λ5-phospha-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene 21-oxide?

The InChIKey is VMCLRXKMXOFMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N3OPSi/c1-44(2)35-23-15-14-22-33(35)34-27-38-40(28-36(34)44)50(3,4)39-25-24-31(26-37(39)49(38,48)32-20-12-7-13-21-32)43-46-41(29-16-8-5-9-17-29)45-42(47-43)30-18-10-6-11-19-30/h5-28H,1-4H3.

What are the key properties of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10,14,14-tetramethyl-21-phenyl-21λ5-phospha-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene 21-oxide?

18-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10,14,14-tetramethyl-21-phenyl-21λ5-phospha-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene 21-oxide has a molecular weight of 681.85 g/mol, XLogP of 7.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10,14,14-tetramethyl-21-phenyl-21λ5-phospha-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene 21-oxide is sourced from PubChem (CID 153291843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).