ethyl 2-[[11,17,23-tris[(2-ethoxycarbonylphenyl)diazenyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]diazenyl]benzoate

C64H56N8O8 — CID 102469981

IUPACethyl 2-[[11,17,23-tris[(2-ethoxycarbonylphenyl)diazenyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]diazenyl]benzoate
SMILESCCOC(=O)c1ccccc1/N=N/c1cc2cc(c1)Cc1cc(cc(/N=N/c3ccccc3C(=O)OCC)c1)Cc1cc(cc(/N=N/c3ccccc3C(=O)OCC)c1)Cc1cc(cc(/N=N/c3ccccc3C(=O)OCC)c1)C2
InChIInChI=1S/C64H56N8O8/c1-5-77-61(73)53-17-9-13-21-57(53)69-65-49-33-41-25-42(34-49)30-44-27-46(38-51(36-44)67-71-59-23-15-11-19-55(59)63(75)79-7-3)32-48-28-47(39-52(40-48)68-72-60-24-16-12-20-56(60)64(76)80-8-4)31-45-26-43(29-41)35-50(37-45)66-70-58-22-14-10-18-54(58)62(74)78-6-2/h9-28,33-40H,5-8,29-32H2,1-4H3/b69-65+,70-66+,71-67+,72-68+
InChIKeyQCTAULFRWKGGMR-SXBQSCAVSA-N
MW1065.20 g/mol
LogP16.73
Rot. Bonds16

About ethyl 2-[[11,17,23-tris[(2-ethoxycarbonylphenyl)diazenyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]diazenyl]benzoate

ethyl 2-[[11,17,23-tris[(2-ethoxycarbonylphenyl)diazenyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]diazenyl]benzoate (PubChem CID 102469981) has the molecular formula C64H56N8O8 and a molecular weight of 1065.20 g/mol. Its IUPAC name is ethyl 2-[[11,17,23-tris[(2-ethoxycarbonylphenyl)diazenyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]diazenyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[[11,17,23-tris[(2-ethoxycarbonylphenyl)diazenyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]diazenyl]benzoate
PubChem CID102469981
Molecular FormulaC64H56N8O8
Molecular Weight1065.20 g/mol
Exact Mass1064.42
IUPAC Nameethyl 2-[[11,17,23-tris[(2-ethoxycarbonylphenyl)diazenyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]diazenyl]benzoate
SMILESCCOC(=O)c1ccccc1/N=N/c1cc2cc(c1)Cc1cc(cc(/N=N/c3ccccc3C(=O)OCC)c1)Cc1cc(cc(/N=N/c3ccccc3C(=O)OCC)c1)Cc1cc(cc(/N=N/c3ccccc3C(=O)OCC)c1)C2
InChIInChI=1S/C64H56N8O8/c1-5-77-61(73)53-17-9-13-21-57(53)69-65-49-33-41-25-42(34-49)30-44-27-46(38-51(36-44)67-71-59-23-15-11-19-55(59)63(75)79-7-3)32-48-28-47(39-52(40-48)68-72-60-24-16-12-20-56(60)64(76)80-8-4)31-45-26-43(29-41)35-50(37-45)66-70-58-22-14-10-18-54(58)62(74)78-6-2/h9-28,33-40H,5-8,29-32H2,1-4H3/b69-65+,70-66+,71-67+,72-68+
InChIKeyQCTAULFRWKGGMR-SXBQSCAVSA-N
XLogP16.73
TPSA204.08 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.20
LogP ≤ 516.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze ethyl 2-[[11,17,23-tris[(2-ethoxycarbonylphenyl)diazenyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]diazenyl]benzoate with MolForge

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Related Compounds

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CID 136854850

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[11,17,23-tris[(2-ethoxycarbonylphenyl)diazenyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]diazenyl]benzoate?
The IUPAC name of ethyl 2-[[11,17,23-tris[(2-ethoxycarbonylphenyl)diazenyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]diazenyl]benzoate (CID 102469981) is ethyl 2-[[11,17,23-tris[(2-ethoxycarbonylphenyl)diazenyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]diazenyl]benzoate.
What is the SMILES notation for ethyl 2-[[11,17,23-tris[(2-ethoxycarbonylphenyl)diazenyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]diazenyl]benzoate?
The canonical SMILES for ethyl 2-[[11,17,23-tris[(2-ethoxycarbonylphenyl)diazenyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]diazenyl]benzoate is CCOC(=O)c1ccccc1/N=N/c1cc2cc(c1)Cc1cc(cc(/N=N/c3ccccc3C(=O)OCC)c1)Cc1cc(cc(/N=N/c3ccccc3C(=O)OCC)c1)Cc1cc(cc(/N=N/c3ccccc3C(=O)OCC)c1)C2.
What is the InChIKey of ethyl 2-[[11,17,23-tris[(2-ethoxycarbonylphenyl)diazenyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]diazenyl]benzoate?
The InChIKey is QCTAULFRWKGGMR-SXBQSCAVSA-N. The full InChI is InChI=1S/C64H56N8O8/c1-5-77-61(73)53-17-9-13-21-57(53)69-65-49-33-41-25-42(34-49)30-44-27-46(38-51(36-44)67-71-59-23-15-11-19-55(59)63(75)79-7-3)32-48-28-47(39-52(40-48)68-72-60-24-16-12-20-56(60)64(76)80-8-4)31-45-26-43(29-41)35-50(37-45)66-70-58-22-14-10-18-54(58)62(74)78-6-2/h9-28,33-40H,5-8,29-32H2,1-4H3/b69-65+,70-66+,71-67+,72-68+.
What are the key properties of ethyl 2-[[11,17,23-tris[(2-ethoxycarbonylphenyl)diazenyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]diazenyl]benzoate?
ethyl 2-[[11,17,23-tris[(2-ethoxycarbonylphenyl)diazenyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]diazenyl]benzoate has a molecular weight of 1065.20 g/mol, XLogP of 16.73, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[11,17,23-tris[(2-ethoxycarbonylphenyl)diazenyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]diazenyl]benzoate is sourced from PubChem (CID 102469981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).