2,2,4,4,6,6-hexakis[4-(4-ethynylphenyl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene

C84H54N3O6P3 — CID 102170393

IUPAC2,2,4,4,6,6-hexakis[4-(4-ethynylphenyl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
SMILESC#Cc1ccc(-c2ccc(OP3(Oc4ccc(-c5ccc(C#C)cc5)cc4)=NP(Oc4ccc(-c5ccc(C#C)cc5)cc4)(Oc4ccc(-c5ccc(C#C)cc5)cc4)=NP(Oc4ccc(-c5ccc(C#C)cc5)cc4)(Oc4ccc(-c5ccc(C#C)cc5)cc4)=N3)cc2)cc1
InChIInChI=1S/C84H54N3O6P3/c1-7-61-13-25-67(26-14-61)73-37-49-79(50-38-73)88-94(89-80-51-39-74(40-52-80)68-27-15-62(8-2)16-28-68)85-95(90-81-53-41-75(42-54-81)69-29-17-63(9-3)18-30-69,91-82-55-43-76(44-56-82)70-31-19-64(10-4)20-32-70)87-96(86-94,92-83-57-45-77(46-58-83)71-33-21-65(11-5)22-34-71)93-84-59-47-78(48-60-84)72-35-23-66(12-6)24-36-72/h1-6,13-60H
InChIKeyOKZAIFJRSSMYMR-UHFFFAOYSA-N
MW1294.29 g/mol
LogP22.20
Rot. Bonds18

About 2,2,4,4,6,6-hexakis[4-(4-ethynylphenyl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene

2,2,4,4,6,6-hexakis[4-(4-ethynylphenyl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene (PubChem CID 102170393) has the molecular formula C84H54N3O6P3 and a molecular weight of 1294.29 g/mol. Its IUPAC name is 2,2,4,4,6,6-hexakis[4-(4-ethynylphenyl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene.

Molecular Properties

Compound Name2,2,4,4,6,6-hexakis[4-(4-ethynylphenyl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
PubChem CID102170393
Molecular FormulaC84H54N3O6P3
Molecular Weight1294.29 g/mol
Exact Mass1293.32
IUPAC Name2,2,4,4,6,6-hexakis[4-(4-ethynylphenyl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
SMILESC#Cc1ccc(-c2ccc(OP3(Oc4ccc(-c5ccc(C#C)cc5)cc4)=NP(Oc4ccc(-c5ccc(C#C)cc5)cc4)(Oc4ccc(-c5ccc(C#C)cc5)cc4)=NP(Oc4ccc(-c5ccc(C#C)cc5)cc4)(Oc4ccc(-c5ccc(C#C)cc5)cc4)=N3)cc2)cc1
InChIInChI=1S/C84H54N3O6P3/c1-7-61-13-25-67(26-14-61)73-37-49-79(50-38-73)88-94(89-80-51-39-74(40-52-80)68-27-15-62(8-2)16-28-68)85-95(90-81-53-41-75(42-54-81)69-29-17-63(9-3)18-30-69,91-82-55-43-76(44-56-82)70-31-19-64(10-4)20-32-70)87-96(86-94,92-83-57-45-77(46-58-83)71-33-21-65(11-5)22-34-71)93-84-59-47-78(48-60-84)72-35-23-66(12-6)24-36-72/h1-6,13-60H
InChIKeyOKZAIFJRSSMYMR-UHFFFAOYSA-N
XLogP22.20
TPSA92.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001294.29
LogP ≤ 522.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2,2,4,4,6,6-hexakis[4-(4-ethynylphenyl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,6,6-hexakis[4-(4-ethynylphenyl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
The IUPAC name of 2,2,4,4,6,6-hexakis[4-(4-ethynylphenyl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene (CID 102170393) is 2,2,4,4,6,6-hexakis[4-(4-ethynylphenyl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene.
What is the SMILES notation for 2,2,4,4,6,6-hexakis[4-(4-ethynylphenyl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
The canonical SMILES for 2,2,4,4,6,6-hexakis[4-(4-ethynylphenyl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene is C#Cc1ccc(-c2ccc(OP3(Oc4ccc(-c5ccc(C#C)cc5)cc4)=NP(Oc4ccc(-c5ccc(C#C)cc5)cc4)(Oc4ccc(-c5ccc(C#C)cc5)cc4)=NP(Oc4ccc(-c5ccc(C#C)cc5)cc4)(Oc4ccc(-c5ccc(C#C)cc5)cc4)=N3)cc2)cc1.
What is the InChIKey of 2,2,4,4,6,6-hexakis[4-(4-ethynylphenyl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
The InChIKey is OKZAIFJRSSMYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H54N3O6P3/c1-7-61-13-25-67(26-14-61)73-37-49-79(50-38-73)88-94(89-80-51-39-74(40-52-80)68-27-15-62(8-2)16-28-68)85-95(90-81-53-41-75(42-54-81)69-29-17-63(9-3)18-30-69,91-82-55-43-76(44-56-82)70-31-19-64(10-4)20-32-70)87-96(86-94,92-83-57-45-77(46-58-83)71-33-21-65(11-5)22-34-71)93-84-59-47-78(48-60-84)72-35-23-66(12-6)24-36-72/h1-6,13-60H.
What are the key properties of 2,2,4,4,6,6-hexakis[4-(4-ethynylphenyl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
2,2,4,4,6,6-hexakis[4-(4-ethynylphenyl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene has a molecular weight of 1294.29 g/mol, XLogP of 22.20, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,6,6-hexakis[4-(4-ethynylphenyl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene is sourced from PubChem (CID 102170393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).