(4-azidophenyl) 3,4,5-tris(N-tetradecoxyanilino)benzoate

C73H108N6O5 — CID 174748925

IUPAC(4-azidophenyl) 3,4,5-tris(N-tetradecoxyanilino)benzoate
SMILESCCCCCCCCCCCCCCON(c1ccccc1)c1cc(C(=O)Oc2ccc(N=[N+]=[N-])cc2)cc(N(OCCCCCCCCCCCCCC)c2ccccc2)c1N(OCCCCCCCCCCCCCC)c1ccccc1
InChIInChI=1S/C73H108N6O5/c1-4-7-10-13-16-19-22-25-28-31-34-46-59-81-77(66-49-40-37-41-50-66)70-62-64(73(80)84-69-57-55-65(56-58-69)75-76-74)63-71(78(67-51-42-38-43-52-67)82-60-47-35-32-29-26-23-20-17-14-11-8-5-2)72(70)79(68-53-44-39-45-54-68)83-61-48-36-33-30-27-24-21-18-15-12-9-6-3/h37-45,49-58,62-63H,4-36,46-48,59-61H2,1-3H3
InChIKeyFRYIRAFMUWFMTR-UHFFFAOYSA-N
MW1149.70 g/mol
LogP24.16
Rot. Bonds51

About (4-azidophenyl) 3,4,5-tris(N-tetradecoxyanilino)benzoate

(4-azidophenyl) 3,4,5-tris(N-tetradecoxyanilino)benzoate (PubChem CID 174748925) has the molecular formula C73H108N6O5 and a molecular weight of 1149.70 g/mol. Its IUPAC name is (4-azidophenyl) 3,4,5-tris(N-tetradecoxyanilino)benzoate.

Molecular Properties

Compound Name(4-azidophenyl) 3,4,5-tris(N-tetradecoxyanilino)benzoate
PubChem CID174748925
Molecular FormulaC73H108N6O5
Molecular Weight1149.70 g/mol
Exact Mass1148.84
IUPAC Name(4-azidophenyl) 3,4,5-tris(N-tetradecoxyanilino)benzoate
SMILESCCCCCCCCCCCCCCON(c1ccccc1)c1cc(C(=O)Oc2ccc(N=[N+]=[N-])cc2)cc(N(OCCCCCCCCCCCCCC)c2ccccc2)c1N(OCCCCCCCCCCCCCC)c1ccccc1
InChIInChI=1S/C73H108N6O5/c1-4-7-10-13-16-19-22-25-28-31-34-46-59-81-77(66-49-40-37-41-50-66)70-62-64(73(80)84-69-57-55-65(56-58-69)75-76-74)63-71(78(67-51-42-38-43-52-67)82-60-47-35-32-29-26-23-20-17-14-11-8-5-2)72(70)79(68-53-44-39-45-54-68)83-61-48-36-33-30-27-24-21-18-15-12-9-6-3/h37-45,49-58,62-63H,4-36,46-48,59-61H2,1-3H3
InChIKeyFRYIRAFMUWFMTR-UHFFFAOYSA-N
XLogP24.16
TPSA112.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds51
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001149.70
LogP ≤ 524.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-azidophenyl) 3,4,5-tris(N-tetradecoxyanilino)benzoate?
The IUPAC name of (4-azidophenyl) 3,4,5-tris(N-tetradecoxyanilino)benzoate (CID 174748925) is (4-azidophenyl) 3,4,5-tris(N-tetradecoxyanilino)benzoate.
What is the SMILES notation for (4-azidophenyl) 3,4,5-tris(N-tetradecoxyanilino)benzoate?
The canonical SMILES for (4-azidophenyl) 3,4,5-tris(N-tetradecoxyanilino)benzoate is CCCCCCCCCCCCCCON(c1ccccc1)c1cc(C(=O)Oc2ccc(N=[N+]=[N-])cc2)cc(N(OCCCCCCCCCCCCCC)c2ccccc2)c1N(OCCCCCCCCCCCCCC)c1ccccc1.
What is the InChIKey of (4-azidophenyl) 3,4,5-tris(N-tetradecoxyanilino)benzoate?
The InChIKey is FRYIRAFMUWFMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H108N6O5/c1-4-7-10-13-16-19-22-25-28-31-34-46-59-81-77(66-49-40-37-41-50-66)70-62-64(73(80)84-69-57-55-65(56-58-69)75-76-74)63-71(78(67-51-42-38-43-52-67)82-60-47-35-32-29-26-23-20-17-14-11-8-5-2)72(70)79(68-53-44-39-45-54-68)83-61-48-36-33-30-27-24-21-18-15-12-9-6-3/h37-45,49-58,62-63H,4-36,46-48,59-61H2,1-3H3.
What are the key properties of (4-azidophenyl) 3,4,5-tris(N-tetradecoxyanilino)benzoate?
(4-azidophenyl) 3,4,5-tris(N-tetradecoxyanilino)benzoate has a molecular weight of 1149.70 g/mol, XLogP of 24.16, 51 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-azidophenyl) 3,4,5-tris(N-tetradecoxyanilino)benzoate is sourced from PubChem (CID 174748925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).