20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,21-diphenyl-9,21-diaza-20λ5-phosphapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaene 20-oxide

C45H30N5OP — CID 162699015

About 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,21-diphenyl-9,21-diaza-20λ5-phosphapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaene 20-oxide

20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,21-diphenyl-9,21-diaza-20λ5-phosphapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaene 20-oxide (PubChem CID 162699015) has the molecular formula C45H30N5OP and a molecular weight of 687.74 g/mol. Its IUPAC name is 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,21-diphenyl-9,21-diaza-20λ5-phosphapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaene 20-oxide.

Molecular Properties

• Compound Name: 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,21-diphenyl-9,21-diaza-20λ5-phosphapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaene 20-oxide
• PubChem CID: 162699015
• Molecular Formula: C45H30N5OP
• Molecular Weight: 687.74 g/mol
• Exact Mass: 687.22
• IUPAC Name: 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,21-diphenyl-9,21-diaza-20λ5-phosphapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaene 20-oxide
• SMILES: O=P1(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccccc2-c2ccc3c(c2N1c1ccccc1)c1ccccc1n3-c1ccccc1
• InChI: InChI=1S/C45H30N5OP/c51-52(45-47-43(31-17-5-1-6-18-31)46-44(48-45)32-19-7-2-8-20-32)40-28-16-14-25-35(40)36-29-30-39-41(42(36)50(52)34-23-11-4-12-24-34)37-26-13-15-27-38(37)49(39)33-21-9-3-10-22-33/h1-30H
• InChIKey: UIWOQTVMCORJRI-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 63.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.74
LogP ≤ 5	10.35
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 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,21-diphenyl-9,21-diaza-20λ5-phosphapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaene 20-oxide?

The IUPAC name of 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,21-diphenyl-9,21-diaza-20λ5-phosphapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaene 20-oxide (CID 162699015) is 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,21-diphenyl-9,21-diaza-20λ5-phosphapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaene 20-oxide.

What is the SMILES notation for 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,21-diphenyl-9,21-diaza-20λ5-phosphapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaene 20-oxide?

The canonical SMILES for 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,21-diphenyl-9,21-diaza-20λ5-phosphapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaene 20-oxide is O=P1(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccccc2-c2ccc3c(c2N1c1ccccc1)c1ccccc1n3-c1ccccc1.

What is the InChIKey of 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,21-diphenyl-9,21-diaza-20λ5-phosphapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaene 20-oxide?

The InChIKey is UIWOQTVMCORJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N5OP/c51-52(45-47-43(31-17-5-1-6-18-31)46-44(48-45)32-19-7-2-8-20-32)40-28-16-14-25-35(40)36-29-30-39-41(42(36)50(52)34-23-11-4-12-24-34)37-26-13-15-27-38(37)49(39)33-21-9-3-10-22-33/h1-30H.

What are the key properties of 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,21-diphenyl-9,21-diaza-20λ5-phosphapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaene 20-oxide?

20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,21-diphenyl-9,21-diaza-20λ5-phosphapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaene 20-oxide has a molecular weight of 687.74 g/mol, XLogP of 10.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,21-diphenyl-9,21-diaza-20λ5-phosphapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaene 20-oxide is sourced from PubChem (CID 162699015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).