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

C42H36N21O6P3 — CID 25149547

IUPAC2,2,4,4,6,6-hexakis[4-(azidomethyl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
SMILES[N-]=[N+]=NCc1ccc(OP2(Oc3ccc(CN=[N+]=[N-])cc3)=NP(Oc3ccc(CN=[N+]=[N-])cc3)(Oc3ccc(CN=[N+]=[N-])cc3)=NP(Oc3ccc(CN=[N+]=[N-])cc3)(Oc3ccc(CN=[N+]=[N-])cc3)=N2)cc1
InChIInChI=1S/C42H36N21O6P3/c43-55-49-25-31-1-13-37(14-2-31)64-70(65-38-15-3-32(4-16-38)26-50-56-44)61-71(66-39-17-5-33(6-18-39)27-51-57-45,67-40-19-7-34(8-20-40)28-52-58-46)63-72(62-70,68-41-21-9-35(10-22-41)29-53-59-47)69-42-23-11-36(12-24-42)30-54-60-48/h1-24H,25-30H2
InChIKeyDYXBMODMBHDTEG-UHFFFAOYSA-N
MW1023.81 g/mol
LogP17.17
Rot. Bonds24

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

2,2,4,4,6,6-hexakis[4-(azidomethyl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene (PubChem CID 25149547) has the molecular formula C42H36N21O6P3 and a molecular weight of 1023.81 g/mol. Its IUPAC name is 2,2,4,4,6,6-hexakis[4-(azidomethyl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene.

Molecular Properties

Compound Name2,2,4,4,6,6-hexakis[4-(azidomethyl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
PubChem CID25149547
Molecular FormulaC42H36N21O6P3
Molecular Weight1023.81 g/mol
Exact Mass1023.24
IUPAC Name2,2,4,4,6,6-hexakis[4-(azidomethyl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
SMILES[N-]=[N+]=NCc1ccc(OP2(Oc3ccc(CN=[N+]=[N-])cc3)=NP(Oc3ccc(CN=[N+]=[N-])cc3)(Oc3ccc(CN=[N+]=[N-])cc3)=NP(Oc3ccc(CN=[N+]=[N-])cc3)(Oc3ccc(CN=[N+]=[N-])cc3)=N2)cc1
InChIInChI=1S/C42H36N21O6P3/c43-55-49-25-31-1-13-37(14-2-31)64-70(65-38-15-3-32(4-16-38)26-50-56-44)61-71(66-39-17-5-33(6-18-39)27-51-57-45,67-40-19-7-34(8-20-40)28-52-58-46)63-72(62-70,68-41-21-9-35(10-22-41)29-53-59-47)69-42-23-11-36(12-24-42)30-54-60-48/h1-24H,25-30H2
InChIKeyDYXBMODMBHDTEG-UHFFFAOYSA-N
XLogP17.17
TPSA385.02 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.81
LogP ≤ 517.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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

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Related Compounds

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1-(azidomethyl)-4-(chloromethyl)benzene
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[4-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]methanamine
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1-(azidomethyl)-4-[2-[4-(azidomethyl)phenyl]-1,2-diphenylethenyl]benzene
CID 72565768
N-[[3-(azidomethyl)phenyl]methyl]-1-(4-methoxyphenyl)-N-methylmethanamine
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4-(azidomethyl)benzaldehyde
CID 57444853
[3-(azidomethyl)phenoxy]-trimethylsilane
CID 150826062
[3-(azidomethyl)phenyl]methanamine
CID 150198428

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,6,6-hexakis[4-(azidomethyl)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-(azidomethyl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene (CID 25149547) is 2,2,4,4,6,6-hexakis[4-(azidomethyl)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-(azidomethyl)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-(azidomethyl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene is [N-]=[N+]=NCc1ccc(OP2(Oc3ccc(CN=[N+]=[N-])cc3)=NP(Oc3ccc(CN=[N+]=[N-])cc3)(Oc3ccc(CN=[N+]=[N-])cc3)=NP(Oc3ccc(CN=[N+]=[N-])cc3)(Oc3ccc(CN=[N+]=[N-])cc3)=N2)cc1.
What is the InChIKey of 2,2,4,4,6,6-hexakis[4-(azidomethyl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
The InChIKey is DYXBMODMBHDTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N21O6P3/c43-55-49-25-31-1-13-37(14-2-31)64-70(65-38-15-3-32(4-16-38)26-50-56-44)61-71(66-39-17-5-33(6-18-39)27-51-57-45,67-40-19-7-34(8-20-40)28-52-58-46)63-72(62-70,68-41-21-9-35(10-22-41)29-53-59-47)69-42-23-11-36(12-24-42)30-54-60-48/h1-24H,25-30H2.
What are the key properties of 2,2,4,4,6,6-hexakis[4-(azidomethyl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
2,2,4,4,6,6-hexakis[4-(azidomethyl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene has a molecular weight of 1023.81 g/mol, XLogP of 17.17, 24 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,6,6-hexakis[4-(azidomethyl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene is sourced from PubChem (CID 25149547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).