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

C48H54N24O6 — CID 153315859

IUPAC1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[2-[2-[2-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazole
SMILES[N-]=[N+]=NCc1cc(CN=[N+]=[N-])cc(-c2cc(CN=[N+]=[N-])cc(Cn3cc(COCCOCCOCCOCCOCCOCc4cn(Cc5cc(CN=[N+]=[N-])cc(-c6cc(CN=[N+]=[N-])cc(CN=[N+]=[N-])c6)c5)nn4)nn3)c2)c1
InChIInChI=1S/C48H54N24O6/c49-63-55-23-35-11-36(24-56-64-50)16-43(15-35)45-19-39(27-59-67-53)13-41(21-45)29-71-31-47(61-69-71)33-77-9-7-75-5-3-73-1-2-74-4-6-76-8-10-78-34-48-32-72(70-62-48)30-42-14-40(28-60-68-54)20-46(22-42)44-17-37(25-57-65-51)12-38(18-44)26-58-66-52/h11-22,31-32H,1-10,23-30,33-34H2
InChIKeyZMPFPEOGSKJWGN-UHFFFAOYSA-N
MW1063.12 g/mol
LogP10.96
Rot. Bonds37

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

1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[2-[2-[2-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazole (PubChem CID 153315859) has the molecular formula C48H54N24O6 and a molecular weight of 1063.12 g/mol. Its IUPAC name is 1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[2-[2-[2-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazole.

Molecular Properties

Compound Name1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[2-[2-[2-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazole
PubChem CID153315859
Molecular FormulaC48H54N24O6
Molecular Weight1063.12 g/mol
Exact Mass1062.47
IUPAC Name1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[2-[2-[2-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazole
SMILES[N-]=[N+]=NCc1cc(CN=[N+]=[N-])cc(-c2cc(CN=[N+]=[N-])cc(Cn3cc(COCCOCCOCCOCCOCCOCc4cn(Cc5cc(CN=[N+]=[N-])cc(-c6cc(CN=[N+]=[N-])cc(CN=[N+]=[N-])c6)c5)nn4)nn3)c2)c1
InChIInChI=1S/C48H54N24O6/c49-63-55-23-35-11-36(24-56-64-50)16-43(15-35)45-19-39(27-59-67-53)13-41(21-45)29-71-31-47(61-69-71)33-77-9-7-75-5-3-73-1-2-74-4-6-76-8-10-78-34-48-32-72(70-62-48)30-42-14-40(28-60-68-54)20-46(22-42)44-17-37(25-57-65-51)12-38(18-44)26-58-66-52/h11-22,31-32H,1-10,23-30,33-34H2
InChIKeyZMPFPEOGSKJWGN-UHFFFAOYSA-N
XLogP10.96
TPSA409.36 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds37
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.12
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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-[2-[2-[2-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazole?
The IUPAC name of 1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[2-[2-[2-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazole (CID 153315859) is 1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[2-[2-[2-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazole.
What is the SMILES notation for 1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[2-[2-[2-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazole?
The canonical SMILES for 1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[2-[2-[2-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazole is [N-]=[N+]=NCc1cc(CN=[N+]=[N-])cc(-c2cc(CN=[N+]=[N-])cc(Cn3cc(COCCOCCOCCOCCOCCOCc4cn(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-[2-[2-[2-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazole?
The InChIKey is ZMPFPEOGSKJWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N24O6/c49-63-55-23-35-11-36(24-56-64-50)16-43(15-35)45-19-39(27-59-67-53)13-41(21-45)29-71-31-47(61-69-71)33-77-9-7-75-5-3-73-1-2-74-4-6-76-8-10-78-34-48-32-72(70-62-48)30-42-14-40(28-60-68-54)20-46(22-42)44-17-37(25-57-65-51)12-38(18-44)26-58-66-52/h11-22,31-32H,1-10,23-30,33-34H2.
What are the key properties of 1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[2-[2-[2-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazole?
1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[2-[2-[2-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazole has a molecular weight of 1063.12 g/mol, XLogP of 10.96, 37 rotatable bonds, 0 hydrogen bond donors, and 18 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-[2-[2-[2-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazole is sourced from PubChem (CID 153315859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).