1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxymethyl]triazole

C40H38N24O2 — CID 153315861

IUPAC1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxymethyl]triazole
SMILES[N-]=[N+]=NCc1cc(CN=[N+]=[N-])cc(-c2cc(CN=[N+]=[N-])cc(Cn3cc(COCCOCc4cn(Cc5cc(CN=[N+]=[N-])cc(-c6cc(CN=[N+]=[N-])cc(CN=[N+]=[N-])c6)c5)nn4)nn3)c2)c1
InChIInChI=1S/C40H38N24O2/c41-55-47-15-27-3-28(16-48-56-42)8-35(7-27)37-11-31(19-51-59-45)5-33(13-37)21-63-23-39(53-61-63)25-65-1-2-66-26-40-24-64(62-54-40)22-34-6-32(20-52-60-46)12-38(14-34)36-9-29(17-49-57-43)4-30(10-36)18-50-58-44/h3-14,23-24H,1-2,15-22,25-26H2
InChIKeyLWNSCIJYINIMMG-UHFFFAOYSA-N
MW886.91 g/mol
LogP10.90
Rot. Bonds25

About 1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxymethyl]triazole

1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxymethyl]triazole (PubChem CID 153315861) has the molecular formula C40H38N24O2 and a molecular weight of 886.91 g/mol. Its IUPAC name is 1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxymethyl]triazole.

Molecular Properties

Compound Name1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxymethyl]triazole
PubChem CID153315861
Molecular FormulaC40H38N24O2
Molecular Weight886.91 g/mol
Exact Mass886.36
IUPAC Name1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxymethyl]triazole
SMILES[N-]=[N+]=NCc1cc(CN=[N+]=[N-])cc(-c2cc(CN=[N+]=[N-])cc(Cn3cc(COCCOCc4cn(Cc5cc(CN=[N+]=[N-])cc(-c6cc(CN=[N+]=[N-])cc(CN=[N+]=[N-])c6)c5)nn4)nn3)c2)c1
InChIInChI=1S/C40H38N24O2/c41-55-47-15-27-3-28(16-48-56-42)8-35(7-27)37-11-31(19-51-59-45)5-33(13-37)21-63-23-39(53-61-63)25-65-1-2-66-26-40-24-64(62-54-40)22-34-6-32(20-52-60-46)12-38(14-34)36-9-29(17-49-57-43)4-30(10-36)18-50-58-44/h3-14,23-24H,1-2,15-22,25-26H2
InChIKeyLWNSCIJYINIMMG-UHFFFAOYSA-N
XLogP10.90
TPSA372.44 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.91
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxymethyl]triazole?
The IUPAC name of 1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxymethyl]triazole (CID 153315861) is 1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxymethyl]triazole.
What is the SMILES notation for 1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxymethyl]triazole?
The canonical SMILES for 1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxymethyl]triazole is [N-]=[N+]=NCc1cc(CN=[N+]=[N-])cc(-c2cc(CN=[N+]=[N-])cc(Cn3cc(COCCOCc4cn(Cc5cc(CN=[N+]=[N-])cc(-c6cc(CN=[N+]=[N-])cc(CN=[N+]=[N-])c6)c5)nn4)nn3)c2)c1.
What is the InChIKey of 1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxymethyl]triazole?
The InChIKey is LWNSCIJYINIMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N24O2/c41-55-47-15-27-3-28(16-48-56-42)8-35(7-27)37-11-31(19-51-59-45)5-33(13-37)21-63-23-39(53-61-63)25-65-1-2-66-26-40-24-64(62-54-40)22-34-6-32(20-52-60-46)12-38(14-34)36-9-29(17-49-57-43)4-30(10-36)18-50-58-44/h3-14,23-24H,1-2,15-22,25-26H2.
What are the key properties of 1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxymethyl]triazole?
1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxymethyl]triazole has a molecular weight of 886.91 g/mol, XLogP of 10.90, 25 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxymethyl]triazole is sourced from PubChem (CID 153315861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).