3,3-bis[4-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]-2-benzofuran-1-one

C80H62N6O14P6 — CID 102434418

About 3,3-bis[4-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]-2-benzofuran-1-one

3,3-bis[4-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]-2-benzofuran-1-one (PubChem CID 102434418) has the molecular formula C80H62N6O14P6 and a molecular weight of 1517.25 g/mol. Its IUPAC name is 3,3-bis[4-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 3,3-bis[4-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]-2-benzofuran-1-one
• PubChem CID: 102434418
• Molecular Formula: C80H62N6O14P6
• Molecular Weight: 1517.25 g/mol
• Exact Mass: 1516.27
• IUPAC Name: 3,3-bis[4-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]-2-benzofuran-1-one
• SMILES: O=C1OC(c2ccc(OP3(Oc4ccccc4)=NP(Oc4ccccc4)(Oc4ccccc4)=NP(Oc4ccccc4)(Oc4ccccc4)=N3)cc2)(c2ccc(OP3(Oc4ccccc4)=NP(Oc4ccccc4)(Oc4ccccc4)=NP(Oc4ccccc4)(Oc4ccccc4)=N3)cc2)c2ccccc21
• InChI: InChI=1S/C80H62N6O14P6/c87-79-77-53-31-32-54-78(77)80(88-79,63-55-59-75(60-56-63)99-105(97-73-49-27-9-28-50-73)83-101(89-65-33-11-1-12-34-65,90-66-35-13-2-14-36-66)81-102(84-105,91-67-37-15-3-16-38-67)92-68-39-17-4-18-40-68)64-57-61-76(62-58-64)100-106(98-74-51-29-10-30-52-74)85-103(93-69-41-19-5-20-42-69,94-70-43-21-6-22-44-70)82-104(86-106,95-71-45-23-7-24-46-71)96-72-47-25-8-26-48-72/h1-62H
• InChIKey: KPWUGUVELPDVRC-UHFFFAOYSA-N
• XLogP: 25.40
• TPSA: 211.22 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1517.25
LogP ≤ 5	25.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-bis[4-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]-2-benzofuran-1-one?

The IUPAC name of 3,3-bis[4-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]-2-benzofuran-1-one (CID 102434418) is 3,3-bis[4-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]-2-benzofuran-1-one.

What is the SMILES notation for 3,3-bis[4-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]-2-benzofuran-1-one?

The canonical SMILES for 3,3-bis[4-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]-2-benzofuran-1-one is O=C1OC(c2ccc(OP3(Oc4ccccc4)=NP(Oc4ccccc4)(Oc4ccccc4)=NP(Oc4ccccc4)(Oc4ccccc4)=N3)cc2)(c2ccc(OP3(Oc4ccccc4)=NP(Oc4ccccc4)(Oc4ccccc4)=NP(Oc4ccccc4)(Oc4ccccc4)=N3)cc2)c2ccccc21.

What is the InChIKey of 3,3-bis[4-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]-2-benzofuran-1-one?

The InChIKey is KPWUGUVELPDVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H62N6O14P6/c87-79-77-53-31-32-54-78(77)80(88-79,63-55-59-75(60-56-63)99-105(97-73-49-27-9-28-50-73)83-101(89-65-33-11-1-12-34-65,90-66-35-13-2-14-36-66)81-102(84-105,91-67-37-15-3-16-38-67)92-68-39-17-4-18-40-68)64-57-61-76(62-58-64)100-106(98-74-51-29-10-30-52-74)85-103(93-69-41-19-5-20-42-69,94-70-43-21-6-22-44-70)82-104(86-106,95-71-45-23-7-24-46-71)96-72-47-25-8-26-48-72/h1-62H.

What are the key properties of 3,3-bis[4-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]-2-benzofuran-1-one?

3,3-bis[4-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]-2-benzofuran-1-one has a molecular weight of 1517.25 g/mol, XLogP of 25.40, 26 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-bis[4-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]-2-benzofuran-1-one is sourced from PubChem (CID 102434418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).