8,14,22-triphenyl-5,11,17-tris(trifluoromethyl)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene 8,14,22-trioxide

C39H21F9NO3P3 — CID 139428927

IUPAC8,14,22-triphenyl-5,11,17-tris(trifluoromethyl)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene 8,14,22-trioxide
SMILESO=P1(c2ccccc2)c2cc(C(F)(F)F)cc3c2N2c4c1cc(C(F)(F)F)cc4P(=O)(c1ccccc1)c1cc(C(F)(F)F)cc(c12)P3(=O)c1ccccc1
InChIInChI=1S/C39H21F9NO3P3/c40-37(41,42)22-16-28-34-30(18-22)54(51,26-12-6-2-7-13-26)32-20-24(39(46,47)48)21-33-36(32)49(34)35-29(53(28,50)25-10-4-1-5-11-25)17-23(38(43,44)45)19-31(35)55(33,52)27-14-8-3-9-15-27/h1-21H
InChIKeyHTCOSBPXQRJPNX-UHFFFAOYSA-N
MW815.51 g/mol
LogP8.07
Rot. Bonds3

About 8,14,22-triphenyl-5,11,17-tris(trifluoromethyl)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene 8,14,22-trioxide

8,14,22-triphenyl-5,11,17-tris(trifluoromethyl)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene 8,14,22-trioxide (PubChem CID 139428927) has the molecular formula C39H21F9NO3P3 and a molecular weight of 815.51 g/mol. Its IUPAC name is 8,14,22-triphenyl-5,11,17-tris(trifluoromethyl)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene 8,14,22-trioxide.

Molecular Properties

Compound Name8,14,22-triphenyl-5,11,17-tris(trifluoromethyl)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene 8,14,22-trioxide
PubChem CID139428927
Molecular FormulaC39H21F9NO3P3
Molecular Weight815.51 g/mol
Exact Mass815.06
IUPAC Name8,14,22-triphenyl-5,11,17-tris(trifluoromethyl)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene 8,14,22-trioxide
SMILESO=P1(c2ccccc2)c2cc(C(F)(F)F)cc3c2N2c4c1cc(C(F)(F)F)cc4P(=O)(c1ccccc1)c1cc(C(F)(F)F)cc(c12)P3(=O)c1ccccc1
InChIInChI=1S/C39H21F9NO3P3/c40-37(41,42)22-16-28-34-30(18-22)54(51,26-12-6-2-7-13-26)32-20-24(39(46,47)48)21-33-36(32)49(34)35-29(53(28,50)25-10-4-1-5-11-25)17-23(38(43,44)45)19-31(35)55(33,52)27-14-8-3-9-15-27/h1-21H
InChIKeyHTCOSBPXQRJPNX-UHFFFAOYSA-N
XLogP8.07
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.51
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8,14,22-triphenyl-5,11,17-tris(trifluoromethyl)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene 8,14,22-trioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8,14,22-triphenyl-5,11,17-tris(trifluoromethyl)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene 8,14,22-trioxide?
The IUPAC name of 8,14,22-triphenyl-5,11,17-tris(trifluoromethyl)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene 8,14,22-trioxide (CID 139428927) is 8,14,22-triphenyl-5,11,17-tris(trifluoromethyl)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene 8,14,22-trioxide.
What is the SMILES notation for 8,14,22-triphenyl-5,11,17-tris(trifluoromethyl)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene 8,14,22-trioxide?
The canonical SMILES for 8,14,22-triphenyl-5,11,17-tris(trifluoromethyl)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene 8,14,22-trioxide is O=P1(c2ccccc2)c2cc(C(F)(F)F)cc3c2N2c4c1cc(C(F)(F)F)cc4P(=O)(c1ccccc1)c1cc(C(F)(F)F)cc(c12)P3(=O)c1ccccc1.
What is the InChIKey of 8,14,22-triphenyl-5,11,17-tris(trifluoromethyl)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene 8,14,22-trioxide?
The InChIKey is HTCOSBPXQRJPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21F9NO3P3/c40-37(41,42)22-16-28-34-30(18-22)54(51,26-12-6-2-7-13-26)32-20-24(39(46,47)48)21-33-36(32)49(34)35-29(53(28,50)25-10-4-1-5-11-25)17-23(38(43,44)45)19-31(35)55(33,52)27-14-8-3-9-15-27/h1-21H.
What are the key properties of 8,14,22-triphenyl-5,11,17-tris(trifluoromethyl)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene 8,14,22-trioxide?
8,14,22-triphenyl-5,11,17-tris(trifluoromethyl)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene 8,14,22-trioxide has a molecular weight of 815.51 g/mol, XLogP of 8.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,14,22-triphenyl-5,11,17-tris(trifluoromethyl)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene 8,14,22-trioxide is sourced from PubChem (CID 139428927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).