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

C42H30N3OPS — CID 153291956

About 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-21-phenyl-14-thia-21λ5-phosphapentacyclo[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-dimethyl-21-phenyl-14-thia-21λ5-phosphapentacyclo[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 153291956) has the molecular formula C42H30N3OPS and a molecular weight of 655.76 g/mol. Its IUPAC name is 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-21-phenyl-14-thia-21λ5-phosphapentacyclo[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-dimethyl-21-phenyl-14-thia-21λ5-phosphapentacyclo[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: 153291956
• Molecular Formula: C42H30N3OPS
• Molecular Weight: 655.76 g/mol
• Exact Mass: 655.18
• IUPAC Name: 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-21-phenyl-14-thia-21λ5-phosphapentacyclo[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)Sc1ccc(-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)cc1P3(=O)c1ccccc1
• InChI: InChI=1S/C42H30N3OPS/c1-42(2)33-21-13-12-20-31(33)32-25-36-38(26-34(32)42)48-37-23-22-29(24-35(37)47(36,46)30-18-10-5-11-19-30)41-44-39(27-14-6-3-7-15-27)43-40(45-41)28-16-8-4-9-17-28/h3-26H,1-2H3
• InChIKey: OOGJHDUMYYFDQC-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 55.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.76
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-dimethyl-21-phenyl-14-thia-21λ5-phosphapentacyclo[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-dimethyl-21-phenyl-14-thia-21λ5-phosphapentacyclo[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 153291956) is 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-21-phenyl-14-thia-21λ5-phosphapentacyclo[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-dimethyl-21-phenyl-14-thia-21λ5-phosphapentacyclo[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-dimethyl-21-phenyl-14-thia-21λ5-phosphapentacyclo[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)Sc1ccc(-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-dimethyl-21-phenyl-14-thia-21λ5-phosphapentacyclo[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 OOGJHDUMYYFDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N3OPS/c1-42(2)33-21-13-12-20-31(33)32-25-36-38(26-34(32)42)48-37-23-22-29(24-35(37)47(36,46)30-18-10-5-11-19-30)41-44-39(27-14-6-3-7-15-27)43-40(45-41)28-16-8-4-9-17-28/h3-26H,1-2H3.

What are the key properties of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-21-phenyl-14-thia-21λ5-phosphapentacyclo[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-dimethyl-21-phenyl-14-thia-21λ5-phosphapentacyclo[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 655.76 g/mol, XLogP of 9.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-21-phenyl-14-thia-21λ5-phosphapentacyclo[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 153291956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).