1-[2-(2-azidoethoxy)ethyl]-4-[4-[3,5,7-tris[4-[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazole;1,3,5-tris[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]benzene

C103H109N33O10 — CID 158350268

IUPAC1-[2-(2-azidoethoxy)ethyl]-4-[4-[3,5,7-tris[4-[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazole;1,3,5-tris[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]benzene
SMILES[N-]=[N+]=NCCOCCOCc1ccc(C#Cc2cc(C#Cc3ccc(COCCOCCN=[N+]=[N-])cc3)cc(C#Cc3ccc(COCCOCCN=[N+]=[N-])cc3)c2)cc1.[N-]=[N+]=NCCOCCn1cc(-c2ccc(C34CC5(c6ccc(-c7cn(CCOCCN=[N+]=[N-])nn7)cc6)CC(c6ccc(-c7cn(CCOCCN=[N+]=[N-])nn7)cc6)(C3)CC(c3ccc(-c6cn(CCOCCN=[N+]=[N-])nn6)cc3)(C4)C5)cc2)nn1
InChIInChI=1S/C58H64N24O4.C45H45N9O6/c59-71-63-17-25-83-29-21-79-33-51(67-75-79)43-1-9-47(10-2-43)55-37-56(48-11-3-44(4-12-48)52-34-80(76-68-52)22-30-84-26-18-64-72-60)40-57(38-55,49-13-5-45(6-14-49)53-35-81(77-69-53)23-31-85-27-19-65-73-61)42-58(39-55,41-56)50-15-7-46(8-16-50)54-36-82(78-70-54)24-32-86-28-20-66-74-62;46-52-49-19-22-55-25-28-58-34-40-10-1-37(2-11-40)7-16-43-31-44(17-8-38-3-12-41(13-4-38)35-59-29-26-56-23-20-50-53-47)33-45(32-43)18-9-39-5-14-42(15-6-39)36-60-30-27-57-24-21-51-54-48/h1-16,33-36H,17-32,37-42H2;1-6,10-15,31-33H,19-30,34-36H2
InChIKeyGSFLTYSNGIYHKP-UHFFFAOYSA-N
MW1969.23 g/mol
LogP18.88
Rot. Bonds56

About 1-[2-(2-azidoethoxy)ethyl]-4-[4-[3,5,7-tris[4-[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazole;1,3,5-tris[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]benzene

1-[2-(2-azidoethoxy)ethyl]-4-[4-[3,5,7-tris[4-[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazole;1,3,5-tris[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]benzene (PubChem CID 158350268) has the molecular formula C103H109N33O10 and a molecular weight of 1969.23 g/mol. Its IUPAC name is 1-[2-(2-azidoethoxy)ethyl]-4-[4-[3,5,7-tris[4-[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazole;1,3,5-tris[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-[2-(2-azidoethoxy)ethyl]-4-[4-[3,5,7-tris[4-[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazole;1,3,5-tris[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]benzene
PubChem CID158350268
Molecular FormulaC103H109N33O10
Molecular Weight1969.23 g/mol
Exact Mass1967.90
IUPAC Name1-[2-(2-azidoethoxy)ethyl]-4-[4-[3,5,7-tris[4-[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazole;1,3,5-tris[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]benzene
SMILES[N-]=[N+]=NCCOCCOCc1ccc(C#Cc2cc(C#Cc3ccc(COCCOCCN=[N+]=[N-])cc3)cc(C#Cc3ccc(COCCOCCN=[N+]=[N-])cc3)c2)cc1.[N-]=[N+]=NCCOCCn1cc(-c2ccc(C34CC5(c6ccc(-c7cn(CCOCCN=[N+]=[N-])nn7)cc6)CC(c6ccc(-c7cn(CCOCCN=[N+]=[N-])nn7)cc6)(C3)CC(c3ccc(-c6cn(CCOCCN=[N+]=[N-])nn6)cc3)(C4)C5)cc2)nn1
InChIInChI=1S/C58H64N24O4.C45H45N9O6/c59-71-63-17-25-83-29-21-79-33-51(67-75-79)43-1-9-47(10-2-43)55-37-56(48-11-3-44(4-12-48)52-34-80(76-68-52)22-30-84-26-18-64-72-60)40-57(38-55,49-13-5-45(6-14-49)53-35-81(77-69-53)23-31-85-27-19-65-73-61)42-58(39-55,41-56)50-15-7-46(8-16-50)54-36-82(78-70-54)24-32-86-28-20-66-74-62;46-52-49-19-22-55-25-28-58-34-40-10-1-37(2-11-40)7-16-43-31-44(17-8-38-3-12-41(13-4-38)35-59-29-26-56-23-20-50-53-47)33-45(32-43)18-9-39-5-14-42(15-6-39)36-60-30-27-57-24-21-51-54-48/h1-16,33-36H,17-32,37-42H2;1-6,10-15,31-33H,19-30,34-36H2
InChIKeyGSFLTYSNGIYHKP-UHFFFAOYSA-N
XLogP18.88
TPSA556.46 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds56
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001969.23
LogP ≤ 518.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

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'}

Analyze 1-[2-(2-azidoethoxy)ethyl]-4-[4-[3,5,7-tris[4-[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazole;1,3,5-tris[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]benzene with MolForge

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Related Compounds

methyl 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxylate
CID 146336563
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1-[2-(2-azidoethoxy)ethoxymethyl]-4-ethylbenzene
CID 174194678
6-[5-[2-[2-[[4-[2-[3,5-bis[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]methoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-N-methyl-6-oxohexanamide
CID 129133735
[(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,5R,6R)-2-bromo-6-ethyl-4,5-dimethyloxan-3-yl] acetate;1-[4-[1-[2-[2-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]azetidin-2-one
CID 167608408
2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine;2-[2-[2-[bis[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine
CID 167608217
2-azidoethoxymethylbenzene
CID 11116596
2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine
CID 162049312
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1-(2-fluoroethyl)-4-[4-(methoxymethyl)phenyl]triazole
CID 146397272
2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;methane;2-[2-[2-[2-[4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine;7-prop-2-ynyl-2-oxa-7-azaspiro[3.5]nonane
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1-azido-2-fluoroethane;4-[(4-bromophenyl)methoxymethyl]-1-(2-fluoroethyl)triazole;1-bromo-4-(prop-2-ynoxymethyl)benzene
CID 167533396

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-azidoethoxy)ethyl]-4-[4-[3,5,7-tris[4-[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazole;1,3,5-tris[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]benzene?
The IUPAC name of 1-[2-(2-azidoethoxy)ethyl]-4-[4-[3,5,7-tris[4-[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazole;1,3,5-tris[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]benzene (CID 158350268) is 1-[2-(2-azidoethoxy)ethyl]-4-[4-[3,5,7-tris[4-[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazole;1,3,5-tris[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1-[2-(2-azidoethoxy)ethyl]-4-[4-[3,5,7-tris[4-[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazole;1,3,5-tris[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]benzene?
The canonical SMILES for 1-[2-(2-azidoethoxy)ethyl]-4-[4-[3,5,7-tris[4-[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazole;1,3,5-tris[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]benzene is [N-]=[N+]=NCCOCCOCc1ccc(C#Cc2cc(C#Cc3ccc(COCCOCCN=[N+]=[N-])cc3)cc(C#Cc3ccc(COCCOCCN=[N+]=[N-])cc3)c2)cc1.[N-]=[N+]=NCCOCCn1cc(-c2ccc(C34CC5(c6ccc(-c7cn(CCOCCN=[N+]=[N-])nn7)cc6)CC(c6ccc(-c7cn(CCOCCN=[N+]=[N-])nn7)cc6)(C3)CC(c3ccc(-c6cn(CCOCCN=[N+]=[N-])nn6)cc3)(C4)C5)cc2)nn1.
What is the InChIKey of 1-[2-(2-azidoethoxy)ethyl]-4-[4-[3,5,7-tris[4-[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazole;1,3,5-tris[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]benzene?
The InChIKey is GSFLTYSNGIYHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H64N24O4.C45H45N9O6/c59-71-63-17-25-83-29-21-79-33-51(67-75-79)43-1-9-47(10-2-43)55-37-56(48-11-3-44(4-12-48)52-34-80(76-68-52)22-30-84-26-18-64-72-60)40-57(38-55,49-13-5-45(6-14-49)53-35-81(77-69-53)23-31-85-27-19-65-73-61)42-58(39-55,41-56)50-15-7-46(8-16-50)54-36-82(78-70-54)24-32-86-28-20-66-74-62;46-52-49-19-22-55-25-28-58-34-40-10-1-37(2-11-40)7-16-43-31-44(17-8-38-3-12-41(13-4-38)35-59-29-26-56-23-20-50-53-47)33-45(32-43)18-9-39-5-14-42(15-6-39)36-60-30-27-57-24-21-51-54-48/h1-16,33-36H,17-32,37-42H2;1-6,10-15,31-33H,19-30,34-36H2.
What are the key properties of 1-[2-(2-azidoethoxy)ethyl]-4-[4-[3,5,7-tris[4-[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazole;1,3,5-tris[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]benzene?
1-[2-(2-azidoethoxy)ethyl]-4-[4-[3,5,7-tris[4-[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazole;1,3,5-tris[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]benzene has a molecular weight of 1969.23 g/mol, XLogP of 18.88, 56 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-azidoethoxy)ethyl]-4-[4-[3,5,7-tris[4-[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazole;1,3,5-tris[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 158350268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).