5-diphenylphosphoryl-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene

C33H21N2O2P — CID 140939574

About 5-diphenylphosphoryl-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene

5-diphenylphosphoryl-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene (PubChem CID 140939574) has the molecular formula C33H21N2O2P and a molecular weight of 508.52 g/mol. Its IUPAC name is 5-diphenylphosphoryl-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 5-diphenylphosphoryl-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene
• PubChem CID: 140939574
• Molecular Formula: C33H21N2O2P
• Molecular Weight: 508.52 g/mol
• Exact Mass: 508.13
• IUPAC Name: 5-diphenylphosphoryl-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccc2oc3c4ccccc4c4nc5ccccc5n4c3c2c1
• InChI: InChI=1S/C33H21N2O2P/c36-38(22-11-3-1-4-12-22,23-13-5-2-6-14-23)24-19-20-30-27(21-24)31-32(37-30)25-15-7-8-16-26(25)33-34-28-17-9-10-18-29(28)35(31)33/h1-21H
• InChIKey: MNGKYBZYXWDOBT-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 47.51 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.52
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-diphenylphosphoryl-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?

The IUPAC name of 5-diphenylphosphoryl-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene (CID 140939574) is 5-diphenylphosphoryl-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene.

What is the SMILES notation for 5-diphenylphosphoryl-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?

The canonical SMILES for 5-diphenylphosphoryl-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene is O=P(c1ccccc1)(c1ccccc1)c1ccc2oc3c4ccccc4c4nc5ccccc5n4c3c2c1.

What is the InChIKey of 5-diphenylphosphoryl-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?

The InChIKey is MNGKYBZYXWDOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N2O2P/c36-38(22-11-3-1-4-12-22,23-13-5-2-6-14-23)24-19-20-30-27(21-24)31-32(37-30)25-15-7-8-16-26(25)33-34-28-17-9-10-18-29(28)35(31)33/h1-21H.

What are the key properties of 5-diphenylphosphoryl-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?

5-diphenylphosphoryl-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene has a molecular weight of 508.52 g/mol, XLogP of 7.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-diphenylphosphoryl-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene is sourced from PubChem (CID 140939574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).