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

C44H46N24O4 — CID 150927190

IUPAC1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[2-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxymethyl]triazole
SMILES[N-]=[N+]=NCc1cc(CN=[N+]=[N-])cc(-c2cc(CN=[N+]=[N-])cc(Cn3cc(COCCOCCOCCOCc4cn(Cc5cc(CN=[N+]=[N-])cc(-c6cc(CN=[N+]=[N-])cc(CN=[N+]=[N-])c6)c5)nn4)nn3)c2)c1
InChIInChI=1S/C44H46N24O4/c45-59-51-19-31-7-32(20-52-60-46)12-39(11-31)41-15-35(23-55-63-49)9-37(17-41)25-67-27-43(57-65-67)29-71-5-3-69-1-2-70-4-6-72-30-44-28-68(66-58-44)26-38-10-36(24-56-64-50)16-42(18-38)40-13-33(21-53-61-47)8-34(14-40)22-54-62-48/h7-18,27-28H,1-6,19-26,29-30H2
InChIKeyLFGOVVRDGKJOLY-UHFFFAOYSA-N
MW975.02 g/mol
LogP10.93
Rot. Bonds31

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

1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[2-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxymethyl]triazole (PubChem CID 150927190) has the molecular formula C44H46N24O4 and a molecular weight of 975.02 g/mol. Its IUPAC name is 1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[2-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxymethyl]triazole.

Molecular Properties

Compound Name1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[2-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxymethyl]triazole
PubChem CID150927190
Molecular FormulaC44H46N24O4
Molecular Weight975.02 g/mol
Exact Mass974.41
IUPAC Name1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[2-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxymethyl]triazole
SMILES[N-]=[N+]=NCc1cc(CN=[N+]=[N-])cc(-c2cc(CN=[N+]=[N-])cc(Cn3cc(COCCOCCOCCOCc4cn(Cc5cc(CN=[N+]=[N-])cc(-c6cc(CN=[N+]=[N-])cc(CN=[N+]=[N-])c6)c5)nn4)nn3)c2)c1
InChIInChI=1S/C44H46N24O4/c45-59-51-19-31-7-32(20-52-60-46)12-39(11-31)41-15-35(23-55-63-49)9-37(17-41)25-67-27-43(57-65-67)29-71-5-3-69-1-2-70-4-6-72-30-44-28-68(66-58-44)26-38-10-36(24-56-64-50)16-42(18-38)40-13-33(21-53-61-47)8-34(14-40)22-54-62-48/h7-18,27-28H,1-6,19-26,29-30H2
InChIKeyLFGOVVRDGKJOLY-UHFFFAOYSA-N
XLogP10.93
TPSA390.90 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.02
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxymethyl]triazole?
The IUPAC name of 1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[2-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxymethyl]triazole (CID 150927190) is 1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[2-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]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-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxymethyl]triazole?
The canonical SMILES for 1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[2-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxymethyl]triazole is [N-]=[N+]=NCc1cc(CN=[N+]=[N-])cc(-c2cc(CN=[N+]=[N-])cc(Cn3cc(COCCOCCOCCOCc4cn(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-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxymethyl]triazole?
The InChIKey is LFGOVVRDGKJOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N24O4/c45-59-51-19-31-7-32(20-52-60-46)12-39(11-31)41-15-35(23-55-63-49)9-37(17-41)25-67-27-43(57-65-67)29-71-5-3-69-1-2-70-4-6-72-30-44-28-68(66-58-44)26-38-10-36(24-56-64-50)16-42(18-38)40-13-33(21-53-61-47)8-34(14-40)22-54-62-48/h7-18,27-28H,1-6,19-26,29-30H2.
What are the key properties of 1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[2-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxymethyl]triazole?
1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]-4-[2-[2-[2-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxymethyl]triazole has a molecular weight of 975.02 g/mol, XLogP of 10.93, 31 rotatable bonds, 0 hydrogen bond donors, and 16 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-[[1-[[3-(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]phenyl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxymethyl]triazole is sourced from PubChem (CID 150927190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).