2-[18-butyl-11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]ethyl 2-cyanoacetate

C73H71N3O10 — CID 102388593

About 2-[18-butyl-11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]ethyl 2-cyanoacetate

2-[18-butyl-11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]ethyl 2-cyanoacetate (PubChem CID 102388593) has the molecular formula C73H71N3O10 and a molecular weight of 1150.38 g/mol. Its IUPAC name is 2-[18-butyl-11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]ethyl 2-cyanoacetate.

Molecular Properties

• Compound Name: 2-[18-butyl-11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]ethyl 2-cyanoacetate
• PubChem CID: 102388593
• Molecular Formula: C73H71N3O10
• Molecular Weight: 1150.38 g/mol
• Exact Mass: 1149.51
• IUPAC Name: 2-[18-butyl-11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]ethyl 2-cyanoacetate
• SMILES: CCCCN1C(=O)c2cc(Oc3ccc(C(C)(C)C)cc3)c3c4c(Oc5ccc(C(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)C)cc7)c(c7c(Oc8ccc(C(C)(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)N(CCOC(=O)CC#N)C5=O
• InChI: InChI=1S/C73H71N3O10/c1-14-15-34-75-66(78)49-37-53(83-45-24-16-41(17-25-45)70(2,3)4)60-62-55(85-47-28-20-43(21-29-47)72(8,9)10)39-51-59-52(69(81)76(68(51)80)35-36-82-57(77)32-33-74)40-56(86-48-30-22-44(23-31-48)73(11,12)13)63(65(59)62)61-54(38-50(67(75)79)58(49)64(60)61)84-46-26-18-42(19-27-46)71(5,6)7/h16-31,37-40H,14-15,32,34-36H2,1-13H3
• InChIKey: BRQYSVKRHFLWQX-UHFFFAOYSA-N
• XLogP: 17.55
• TPSA: 161.77 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1150.38
LogP ≤ 5	17.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[18-butyl-11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]ethyl 2-cyanoacetate?

The IUPAC name of 2-[18-butyl-11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]ethyl 2-cyanoacetate (CID 102388593) is 2-[18-butyl-11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]ethyl 2-cyanoacetate.

What is the SMILES notation for 2-[18-butyl-11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]ethyl 2-cyanoacetate?

The canonical SMILES for 2-[18-butyl-11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]ethyl 2-cyanoacetate is CCCCN1C(=O)c2cc(Oc3ccc(C(C)(C)C)cc3)c3c4c(Oc5ccc(C(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)C)cc7)c(c7c(Oc8ccc(C(C)(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)N(CCOC(=O)CC#N)C5=O.

What is the InChIKey of 2-[18-butyl-11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]ethyl 2-cyanoacetate?

The InChIKey is BRQYSVKRHFLWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H71N3O10/c1-14-15-34-75-66(78)49-37-53(83-45-24-16-41(17-25-45)70(2,3)4)60-62-55(85-47-28-20-43(21-29-47)72(8,9)10)39-51-59-52(69(81)76(68(51)80)35-36-82-57(77)32-33-74)40-56(86-48-30-22-44(23-31-48)73(11,12)13)63(65(59)62)61-54(38-50(67(75)79)58(49)64(60)61)84-46-26-18-42(19-27-46)71(5,6)7/h16-31,37-40H,14-15,32,34-36H2,1-13H3.

What are the key properties of 2-[18-butyl-11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]ethyl 2-cyanoacetate?

2-[18-butyl-11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]ethyl 2-cyanoacetate has a molecular weight of 1150.38 g/mol, XLogP of 17.55, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[18-butyl-11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]ethyl 2-cyanoacetate is sourced from PubChem (CID 102388593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).