1-[4-[[2,4,4,6,6-pentakis[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]pyrrole-2,5-dione

C60H36N9O18P3 — CID 132596191

About 1-[4-[[2,4,4,6,6-pentakis[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]pyrrole-2,5-dione

1-[4-[[2,4,4,6,6-pentakis[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]pyrrole-2,5-dione (PubChem CID 132596191) has the molecular formula C60H36N9O18P3 and a molecular weight of 1263.91 g/mol. Its IUPAC name is 1-[4-[[2,4,4,6,6-pentakis[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[4-[[2,4,4,6,6-pentakis[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]pyrrole-2,5-dione
• PubChem CID: 132596191
• Molecular Formula: C60H36N9O18P3
• Molecular Weight: 1263.91 g/mol
• Exact Mass: 1263.14
• IUPAC Name: 1-[4-[[2,4,4,6,6-pentakis[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]pyrrole-2,5-dione
• SMILES: O=C1C=CC(=O)N1c1ccc(OP2(Oc3ccc(N4C(=O)C=CC4=O)cc3)=NP(Oc3ccc(N4C(=O)C=CC4=O)cc3)(Oc3ccc(N4C(=O)C=CC4=O)cc3)=NP(Oc3ccc(N4C(=O)C=CC4=O)cc3)(Oc3ccc(N4C(=O)C=CC4=O)cc3)=N2)cc1
• InChI: InChI=1S/C60H36N9O18P3/c70-49-25-26-50(71)64(49)37-1-13-43(14-2-37)82-88(83-44-15-3-38(4-16-44)65-51(72)27-28-52(65)73)61-89(84-45-17-5-39(6-18-45)66-53(74)29-30-54(66)75,85-46-19-7-40(8-20-46)67-55(76)31-32-56(67)77)63-90(62-88,86-47-21-9-41(10-22-47)68-57(78)33-34-58(68)79)87-48-23-11-42(12-24-48)69-59(80)35-36-60(69)81/h1-36H
• InChIKey: WRVBXMUJCYSETQ-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 316.74 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1263.91
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2,4,4,6,6-pentakis[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]pyrrole-2,5-dione?

The IUPAC name of 1-[4-[[2,4,4,6,6-pentakis[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]pyrrole-2,5-dione (CID 132596191) is 1-[4-[[2,4,4,6,6-pentakis[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[4-[[2,4,4,6,6-pentakis[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[4-[[2,4,4,6,6-pentakis[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1c1ccc(OP2(Oc3ccc(N4C(=O)C=CC4=O)cc3)=NP(Oc3ccc(N4C(=O)C=CC4=O)cc3)(Oc3ccc(N4C(=O)C=CC4=O)cc3)=NP(Oc3ccc(N4C(=O)C=CC4=O)cc3)(Oc3ccc(N4C(=O)C=CC4=O)cc3)=N2)cc1.

What is the InChIKey of 1-[4-[[2,4,4,6,6-pentakis[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]pyrrole-2,5-dione?

The InChIKey is WRVBXMUJCYSETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N9O18P3/c70-49-25-26-50(71)64(49)37-1-13-43(14-2-37)82-88(83-44-15-3-38(4-16-44)65-51(72)27-28-52(65)73)61-89(84-45-17-5-39(6-18-45)66-53(74)29-30-54(66)75,85-46-19-7-40(8-20-46)67-55(76)31-32-56(67)77)63-90(62-88,86-47-21-9-41(10-22-47)68-57(78)33-34-58(68)79)87-48-23-11-42(12-24-48)69-59(80)35-36-60(69)81/h1-36H.

What are the key properties of 1-[4-[[2,4,4,6,6-pentakis[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]pyrrole-2,5-dione?

1-[4-[[2,4,4,6,6-pentakis[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]pyrrole-2,5-dione has a molecular weight of 1263.91 g/mol, XLogP of 8.89, 18 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2,4,4,6,6-pentakis[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 132596191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).