(1S,15S)-1,15-dichloro-17,17-diphenyl-2,5,8,11,14-pentaoxa-16,18,19-triaza-1λ5,15λ5,17λ5-triphosphabicyclo[13.3.1]nonadeca-1(19),15,17-triene

C20H26Cl2N3O5P3 — CID 139063722

About (1S,15S)-1,15-dichloro-17,17-diphenyl-2,5,8,11,14-pentaoxa-16,18,19-triaza-1λ5,15λ5,17λ5-triphosphabicyclo[13.3.1]nonadeca-1(19),15,17-triene

(1S,15S)-1,15-dichloro-17,17-diphenyl-2,5,8,11,14-pentaoxa-16,18,19-triaza-1λ5,15λ5,17λ5-triphosphabicyclo[13.3.1]nonadeca-1(19),15,17-triene (PubChem CID 139063722) has the molecular formula C20H26Cl2N3O5P3 and a molecular weight of 552.27 g/mol. Its IUPAC name is (1S,15S)-1,15-dichloro-17,17-diphenyl-2,5,8,11,14-pentaoxa-16,18,19-triaza-1λ5,15λ5,17λ5-triphosphabicyclo[13.3.1]nonadeca-1(19),15,17-triene.

Molecular Properties

• Compound Name: (1S,15S)-1,15-dichloro-17,17-diphenyl-2,5,8,11,14-pentaoxa-16,18,19-triaza-1λ5,15λ5,17λ5-triphosphabicyclo[13.3.1]nonadeca-1(19),15,17-triene
• PubChem CID: 139063722
• Molecular Formula: C20H26Cl2N3O5P3
• Molecular Weight: 552.27 g/mol
• Exact Mass: 551.05
• IUPAC Name: (1S,15S)-1,15-dichloro-17,17-diphenyl-2,5,8,11,14-pentaoxa-16,18,19-triaza-1λ5,15λ5,17λ5-triphosphabicyclo[13.3.1]nonadeca-1(19),15,17-triene
• SMILES: Cl[P@@]12=N[P@@](Cl)(=NP(c3ccccc3)(c3ccccc3)=N1)OCCOCCOCCOCCO2
• InChI: InChI=1S/C20H26Cl2N3O5P3/c21-32-23-31(19-7-3-1-4-8-19,20-9-5-2-6-10-20)24-33(22,25-32)30-18-16-28-14-12-26-11-13-27-15-17-29-32/h1-10H,11-18H2/t32-,33+
• InChIKey: XQIJEHFUAPKXPF-CZFRINIUSA-N
• XLogP: 6.23
• TPSA: 83.23 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.27
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,15S)-1,15-dichloro-17,17-diphenyl-2,5,8,11,14-pentaoxa-16,18,19-triaza-1λ5,15λ5,17λ5-triphosphabicyclo[13.3.1]nonadeca-1(19),15,17-triene?

The IUPAC name of (1S,15S)-1,15-dichloro-17,17-diphenyl-2,5,8,11,14-pentaoxa-16,18,19-triaza-1λ5,15λ5,17λ5-triphosphabicyclo[13.3.1]nonadeca-1(19),15,17-triene (CID 139063722) is (1S,15S)-1,15-dichloro-17,17-diphenyl-2,5,8,11,14-pentaoxa-16,18,19-triaza-1λ5,15λ5,17λ5-triphosphabicyclo[13.3.1]nonadeca-1(19),15,17-triene.

What is the SMILES notation for (1S,15S)-1,15-dichloro-17,17-diphenyl-2,5,8,11,14-pentaoxa-16,18,19-triaza-1λ5,15λ5,17λ5-triphosphabicyclo[13.3.1]nonadeca-1(19),15,17-triene?

The canonical SMILES for (1S,15S)-1,15-dichloro-17,17-diphenyl-2,5,8,11,14-pentaoxa-16,18,19-triaza-1λ5,15λ5,17λ5-triphosphabicyclo[13.3.1]nonadeca-1(19),15,17-triene is Cl[P@@]12=N[P@@](Cl)(=NP(c3ccccc3)(c3ccccc3)=N1)OCCOCCOCCOCCO2.

What is the InChIKey of (1S,15S)-1,15-dichloro-17,17-diphenyl-2,5,8,11,14-pentaoxa-16,18,19-triaza-1λ5,15λ5,17λ5-triphosphabicyclo[13.3.1]nonadeca-1(19),15,17-triene?

The InChIKey is XQIJEHFUAPKXPF-CZFRINIUSA-N. The full InChI is InChI=1S/C20H26Cl2N3O5P3/c21-32-23-31(19-7-3-1-4-8-19,20-9-5-2-6-10-20)24-33(22,25-32)30-18-16-28-14-12-26-11-13-27-15-17-29-32/h1-10H,11-18H2/t32-,33+.

What are the key properties of (1S,15S)-1,15-dichloro-17,17-diphenyl-2,5,8,11,14-pentaoxa-16,18,19-triaza-1λ5,15λ5,17λ5-triphosphabicyclo[13.3.1]nonadeca-1(19),15,17-triene?

(1S,15S)-1,15-dichloro-17,17-diphenyl-2,5,8,11,14-pentaoxa-16,18,19-triaza-1λ5,15λ5,17λ5-triphosphabicyclo[13.3.1]nonadeca-1(19),15,17-triene has a molecular weight of 552.27 g/mol, XLogP of 6.23, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,15S)-1,15-dichloro-17,17-diphenyl-2,5,8,11,14-pentaoxa-16,18,19-triaza-1λ5,15λ5,17λ5-triphosphabicyclo[13.3.1]nonadeca-1(19),15,17-triene is sourced from PubChem (CID 139063722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).