6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,5,10-triphenylbenzo[c][5,2,1]benzoxazaphosphepine 6-oxide

C45H31N4O2P — CID 162698926

About 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,5,10-triphenylbenzo[c][5,2,1]benzoxazaphosphepine 6-oxide

6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,5,10-triphenylbenzo[c][5,2,1]benzoxazaphosphepine 6-oxide (PubChem CID 162698926) has the molecular formula C45H31N4O2P and a molecular weight of 690.74 g/mol. Its IUPAC name is 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,5,10-triphenylbenzo[c][5,2,1]benzoxazaphosphepine 6-oxide.

Molecular Properties

• Compound Name: 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,5,10-triphenylbenzo[c][5,2,1]benzoxazaphosphepine 6-oxide
• PubChem CID: 162698926
• Molecular Formula: C45H31N4O2P
• Molecular Weight: 690.74 g/mol
• Exact Mass: 690.22
• IUPAC Name: 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,5,10-triphenylbenzo[c][5,2,1]benzoxazaphosphepine 6-oxide
• SMILES: O=P1(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2cccc(-c3ccccc3)c2Oc2c(-c3ccccc3)cccc2N1c1ccccc1
• InChI: InChI=1S/C45H31N4O2P/c50-52(45-47-43(34-22-10-3-11-23-34)46-44(48-45)35-24-12-4-13-25-35)40-31-17-29-38(33-20-8-2-9-21-33)42(40)51-41-37(32-18-6-1-7-19-32)28-16-30-39(41)49(52)36-26-14-5-15-27-36/h1-31H
• InChIKey: NQIOFKORZQICBC-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 68.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.74
LogP ≤ 5	10.71
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 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,5,10-triphenylbenzo[c][5,2,1]benzoxazaphosphepine 6-oxide?

The IUPAC name of 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,5,10-triphenylbenzo[c][5,2,1]benzoxazaphosphepine 6-oxide (CID 162698926) is 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,5,10-triphenylbenzo[c][5,2,1]benzoxazaphosphepine 6-oxide.

What is the SMILES notation for 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,5,10-triphenylbenzo[c][5,2,1]benzoxazaphosphepine 6-oxide?

The canonical SMILES for 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,5,10-triphenylbenzo[c][5,2,1]benzoxazaphosphepine 6-oxide is O=P1(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2cccc(-c3ccccc3)c2Oc2c(-c3ccccc3)cccc2N1c1ccccc1.

What is the InChIKey of 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,5,10-triphenylbenzo[c][5,2,1]benzoxazaphosphepine 6-oxide?

The InChIKey is NQIOFKORZQICBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N4O2P/c50-52(45-47-43(34-22-10-3-11-23-34)46-44(48-45)35-24-12-4-13-25-35)40-31-17-29-38(33-20-8-2-9-21-33)42(40)51-41-37(32-18-6-1-7-19-32)28-16-30-39(41)49(52)36-26-14-5-15-27-36/h1-31H.

What are the key properties of 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,5,10-triphenylbenzo[c][5,2,1]benzoxazaphosphepine 6-oxide?

6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,5,10-triphenylbenzo[c][5,2,1]benzoxazaphosphepine 6-oxide has a molecular weight of 690.74 g/mol, XLogP of 10.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,5,10-triphenylbenzo[c][5,2,1]benzoxazaphosphepine 6-oxide is sourced from PubChem (CID 162698926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).