2-azidoethyl 4-[2,4,5-tris[4-(2-azidoethoxycarbonyl)phenyl]phenyl]benzoate

C42H34N12O8 — CID 102366898

IUPAC2-azidoethyl 4-[2,4,5-tris[4-(2-azidoethoxycarbonyl)phenyl]phenyl]benzoate
SMILES[N-]=[N+]=NCCOC(=O)c1ccc(-c2cc(-c3ccc(C(=O)OCCN=[N+]=[N-])cc3)c(-c3ccc(C(=O)OCCN=[N+]=[N-])cc3)cc2-c2ccc(C(=O)OCCN=[N+]=[N-])cc2)cc1
InChIInChI=1S/C42H34N12O8/c43-51-47-17-21-59-39(55)31-9-1-27(2-10-31)35-25-37(29-5-13-33(14-6-29)41(57)61-23-19-49-53-45)38(30-7-15-34(16-8-30)42(58)62-24-20-50-54-46)26-36(35)28-3-11-32(12-4-28)40(56)60-22-18-48-52-44/h1-16,25-26H,17-24H2
InChIKeyHAHDKFNNLNQGCT-UHFFFAOYSA-N
MW834.81 g/mol
LogP10.22
Rot. Bonds20

About 2-azidoethyl 4-[2,4,5-tris[4-(2-azidoethoxycarbonyl)phenyl]phenyl]benzoate

2-azidoethyl 4-[2,4,5-tris[4-(2-azidoethoxycarbonyl)phenyl]phenyl]benzoate (PubChem CID 102366898) has the molecular formula C42H34N12O8 and a molecular weight of 834.81 g/mol. Its IUPAC name is 2-azidoethyl 4-[2,4,5-tris[4-(2-azidoethoxycarbonyl)phenyl]phenyl]benzoate.

Molecular Properties

Compound Name2-azidoethyl 4-[2,4,5-tris[4-(2-azidoethoxycarbonyl)phenyl]phenyl]benzoate
PubChem CID102366898
Molecular FormulaC42H34N12O8
Molecular Weight834.81 g/mol
Exact Mass834.26
IUPAC Name2-azidoethyl 4-[2,4,5-tris[4-(2-azidoethoxycarbonyl)phenyl]phenyl]benzoate
SMILES[N-]=[N+]=NCCOC(=O)c1ccc(-c2cc(-c3ccc(C(=O)OCCN=[N+]=[N-])cc3)c(-c3ccc(C(=O)OCCN=[N+]=[N-])cc3)cc2-c2ccc(C(=O)OCCN=[N+]=[N-])cc2)cc1
InChIInChI=1S/C42H34N12O8/c43-51-47-17-21-59-39(55)31-9-1-27(2-10-31)35-25-37(29-5-13-33(14-6-29)41(57)61-23-19-49-53-45)38(30-7-15-34(16-8-30)42(58)62-24-20-50-54-46)26-36(35)28-3-11-32(12-4-28)40(56)60-22-18-48-52-44/h1-16,25-26H,17-24H2
InChIKeyHAHDKFNNLNQGCT-UHFFFAOYSA-N
XLogP10.22
TPSA300.24 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.81
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

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Related Compounds

3-azidopropyl 4-methoxybenzoate
CID 11447680
2-(2-hydroxyethoxy)ethyl 4-azidobenzoate
CID 171737111
2-hydroxyethyl 4-(2-phenylphenyl)benzoate
CID 139650323
4-(azidomethyl)-3-(4-fluorophenyl)benzamide
CID 122623216
benzyl 4-(2-azidoethyl)benzoate
CID 19926180
12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate
CID 139669439
pentyl 4-azidobenzoate
CID 141242648
2-azidoethyl cyclohexene-1-carboxylate
CID 90220717
4-(2-azidoethyl)benzamide
CID 22390689
[4-(sulfanylmethyl)phenyl] 4-(2-azidoethoxy)benzoate
CID 166729841
decyl 4-azidobenzoate
CID 141242646
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391

Frequently Asked Questions

What is the IUPAC name of 2-azidoethyl 4-[2,4,5-tris[4-(2-azidoethoxycarbonyl)phenyl]phenyl]benzoate?
The IUPAC name of 2-azidoethyl 4-[2,4,5-tris[4-(2-azidoethoxycarbonyl)phenyl]phenyl]benzoate (CID 102366898) is 2-azidoethyl 4-[2,4,5-tris[4-(2-azidoethoxycarbonyl)phenyl]phenyl]benzoate.
What is the SMILES notation for 2-azidoethyl 4-[2,4,5-tris[4-(2-azidoethoxycarbonyl)phenyl]phenyl]benzoate?
The canonical SMILES for 2-azidoethyl 4-[2,4,5-tris[4-(2-azidoethoxycarbonyl)phenyl]phenyl]benzoate is [N-]=[N+]=NCCOC(=O)c1ccc(-c2cc(-c3ccc(C(=O)OCCN=[N+]=[N-])cc3)c(-c3ccc(C(=O)OCCN=[N+]=[N-])cc3)cc2-c2ccc(C(=O)OCCN=[N+]=[N-])cc2)cc1.
What is the InChIKey of 2-azidoethyl 4-[2,4,5-tris[4-(2-azidoethoxycarbonyl)phenyl]phenyl]benzoate?
The InChIKey is HAHDKFNNLNQGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N12O8/c43-51-47-17-21-59-39(55)31-9-1-27(2-10-31)35-25-37(29-5-13-33(14-6-29)41(57)61-23-19-49-53-45)38(30-7-15-34(16-8-30)42(58)62-24-20-50-54-46)26-36(35)28-3-11-32(12-4-28)40(56)60-22-18-48-52-44/h1-16,25-26H,17-24H2.
What are the key properties of 2-azidoethyl 4-[2,4,5-tris[4-(2-azidoethoxycarbonyl)phenyl]phenyl]benzoate?
2-azidoethyl 4-[2,4,5-tris[4-(2-azidoethoxycarbonyl)phenyl]phenyl]benzoate has a molecular weight of 834.81 g/mol, XLogP of 10.22, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azidoethyl 4-[2,4,5-tris[4-(2-azidoethoxycarbonyl)phenyl]phenyl]benzoate is sourced from PubChem (CID 102366898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).