2-[2-[[4-[5-[4-[2-[N-(2-benzoyloxyethyl)-4-[(4-ethylsulfonylphenyl)diazenyl]anilino]ethoxycarbonyl]phenyl]pent-4-ynyl-pent-4-ynylamino]phenyl]diazenyl]-5-nitrophenoxy]ethyl 2,3,4,5,6-pentafluorobenzoate

C63H54F5N7O11S — CID 139213449

About 2-[2-[[4-[5-[4-[2-[N-(2-benzoyloxyethyl)-4-[(4-ethylsulfonylphenyl)diazenyl]anilino]ethoxycarbonyl]phenyl]pent-4-ynyl-pent-4-ynylamino]phenyl]diazenyl]-5-nitrophenoxy]ethyl 2,3,4,5,6-pentafluorobenzoate

2-[2-[[4-[5-[4-[2-[N-(2-benzoyloxyethyl)-4-[(4-ethylsulfonylphenyl)diazenyl]anilino]ethoxycarbonyl]phenyl]pent-4-ynyl-pent-4-ynylamino]phenyl]diazenyl]-5-nitrophenoxy]ethyl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 139213449) has the molecular formula C63H54F5N7O11S and a molecular weight of 1212.22 g/mol. Its IUPAC name is 2-[2-[[4-[5-[4-[2-[N-(2-benzoyloxyethyl)-4-[(4-ethylsulfonylphenyl)diazenyl]anilino]ethoxycarbonyl]phenyl]pent-4-ynyl-pent-4-ynylamino]phenyl]diazenyl]-5-nitrophenoxy]ethyl 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

• Compound Name: 2-[2-[[4-[5-[4-[2-[N-(2-benzoyloxyethyl)-4-[(4-ethylsulfonylphenyl)diazenyl]anilino]ethoxycarbonyl]phenyl]pent-4-ynyl-pent-4-ynylamino]phenyl]diazenyl]-5-nitrophenoxy]ethyl 2,3,4,5,6-pentafluorobenzoate
• PubChem CID: 139213449
• Molecular Formula: C63H54F5N7O11S
• Molecular Weight: 1212.22 g/mol
• Exact Mass: 1211.35
• IUPAC Name: 2-[2-[[4-[5-[4-[2-[N-(2-benzoyloxyethyl)-4-[(4-ethylsulfonylphenyl)diazenyl]anilino]ethoxycarbonyl]phenyl]pent-4-ynyl-pent-4-ynylamino]phenyl]diazenyl]-5-nitrophenoxy]ethyl 2,3,4,5,6-pentafluorobenzoate
• SMILES: C#CCCCN(CCCC#Cc1ccc(C(=O)OCCN(CCOC(=O)c2ccccc2)c2ccc(/N=N/c3ccc(S(=O)(=O)CC)cc3)cc2)cc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2OCCOC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
• InChI: InChI=1S/C63H54F5N7O11S/c1-3-5-11-34-73(49-26-22-47(23-27-49)71-72-53-33-30-51(75(79)80)42-54(53)83-40-41-86-63(78)55-56(64)58(66)60(68)59(67)57(55)65)35-12-7-8-13-43-16-18-45(19-17-43)62(77)85-39-37-74(36-38-84-61(76)44-14-9-6-10-15-44)50-28-20-46(21-29-50)69-70-48-24-31-52(32-25-48)87(81,82)4-2/h1,6,9-10,14-33,42H,4-5,7,11-12,34-41H2,2H3/b70-69+,72-71+
• InChIKey: LEBSXQKQWXYUSP-QWJRRHBVSA-N
• XLogP: 13.72
• TPSA: 221.33 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1212.22
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[5-[4-[2-[N-(2-benzoyloxyethyl)-4-[(4-ethylsulfonylphenyl)diazenyl]anilino]ethoxycarbonyl]phenyl]pent-4-ynyl-pent-4-ynylamino]phenyl]diazenyl]-5-nitrophenoxy]ethyl 2,3,4,5,6-pentafluorobenzoate?

The IUPAC name of 2-[2-[[4-[5-[4-[2-[N-(2-benzoyloxyethyl)-4-[(4-ethylsulfonylphenyl)diazenyl]anilino]ethoxycarbonyl]phenyl]pent-4-ynyl-pent-4-ynylamino]phenyl]diazenyl]-5-nitrophenoxy]ethyl 2,3,4,5,6-pentafluorobenzoate (CID 139213449) is 2-[2-[[4-[5-[4-[2-[N-(2-benzoyloxyethyl)-4-[(4-ethylsulfonylphenyl)diazenyl]anilino]ethoxycarbonyl]phenyl]pent-4-ynyl-pent-4-ynylamino]phenyl]diazenyl]-5-nitrophenoxy]ethyl 2,3,4,5,6-pentafluorobenzoate.

What is the SMILES notation for 2-[2-[[4-[5-[4-[2-[N-(2-benzoyloxyethyl)-4-[(4-ethylsulfonylphenyl)diazenyl]anilino]ethoxycarbonyl]phenyl]pent-4-ynyl-pent-4-ynylamino]phenyl]diazenyl]-5-nitrophenoxy]ethyl 2,3,4,5,6-pentafluorobenzoate?

The canonical SMILES for 2-[2-[[4-[5-[4-[2-[N-(2-benzoyloxyethyl)-4-[(4-ethylsulfonylphenyl)diazenyl]anilino]ethoxycarbonyl]phenyl]pent-4-ynyl-pent-4-ynylamino]phenyl]diazenyl]-5-nitrophenoxy]ethyl 2,3,4,5,6-pentafluorobenzoate is C#CCCCN(CCCC#Cc1ccc(C(=O)OCCN(CCOC(=O)c2ccccc2)c2ccc(/N=N/c3ccc(S(=O)(=O)CC)cc3)cc2)cc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2OCCOC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1.

What is the InChIKey of 2-[2-[[4-[5-[4-[2-[N-(2-benzoyloxyethyl)-4-[(4-ethylsulfonylphenyl)diazenyl]anilino]ethoxycarbonyl]phenyl]pent-4-ynyl-pent-4-ynylamino]phenyl]diazenyl]-5-nitrophenoxy]ethyl 2,3,4,5,6-pentafluorobenzoate?

The InChIKey is LEBSXQKQWXYUSP-QWJRRHBVSA-N. The full InChI is InChI=1S/C63H54F5N7O11S/c1-3-5-11-34-73(49-26-22-47(23-27-49)71-72-53-33-30-51(75(79)80)42-54(53)83-40-41-86-63(78)55-56(64)58(66)60(68)59(67)57(55)65)35-12-7-8-13-43-16-18-45(19-17-43)62(77)85-39-37-74(36-38-84-61(76)44-14-9-6-10-15-44)50-28-20-46(21-29-50)69-70-48-24-31-52(32-25-48)87(81,82)4-2/h1,6,9-10,14-33,42H,4-5,7,11-12,34-41H2,2H3/b70-69+,72-71+.

What are the key properties of 2-[2-[[4-[5-[4-[2-[N-(2-benzoyloxyethyl)-4-[(4-ethylsulfonylphenyl)diazenyl]anilino]ethoxycarbonyl]phenyl]pent-4-ynyl-pent-4-ynylamino]phenyl]diazenyl]-5-nitrophenoxy]ethyl 2,3,4,5,6-pentafluorobenzoate?

2-[2-[[4-[5-[4-[2-[N-(2-benzoyloxyethyl)-4-[(4-ethylsulfonylphenyl)diazenyl]anilino]ethoxycarbonyl]phenyl]pent-4-ynyl-pent-4-ynylamino]phenyl]diazenyl]-5-nitrophenoxy]ethyl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 1212.22 g/mol, XLogP of 13.72, 28 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[5-[4-[2-[N-(2-benzoyloxyethyl)-4-[(4-ethylsulfonylphenyl)diazenyl]anilino]ethoxycarbonyl]phenyl]pent-4-ynyl-pent-4-ynylamino]phenyl]diazenyl]-5-nitrophenoxy]ethyl 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 139213449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).