tetrabutyl 57,59,61,63-tetrazanonacyclo[51.3.1.14,8.111,15.118,22.125,29.132,36.139,43.146,50]tetrahexaconta-1(57),4(64),5,7,11(63),12,14,18(62),19,21,25(61),26,28,32,34,36(60),39,41,43(59),46,48,50(58),53,55-tetracosaen-2,9,16,23,30,37,44,51-octayne-6,20,34,48-tetracarboxylate

C80H60N4O8 — CID 102374153

IUPACtetrabutyl 57,59,61,63-tetrazanonacyclo[51.3.1.14,8.111,15.118,22.125,29.132,36.139,43.146,50]tetrahexaconta-1(57),4(64),5,7,11(63),12,14,18(62),19,21,25(61),26,28,32,34,36(60),39,41,43(59),46,48,50(58),53,55-tetracosaen-2,9,16,23,30,37,44,51-octayne-6,20,34,48-tetracarboxylate
SMILESCCCCOC(=O)c1cc2cc(c1)C#Cc1cccc(n1)C#Cc1cc(cc(C(=O)OCCCC)c1)C#Cc1cccc(n1)C#Cc1cc(cc(C(=O)OCCCC)c1)C#Cc1cccc(n1)C#Cc1cc(cc(C(=O)OCCCC)c1)C#Cc1cccc(n1)C#C2
InChIInChI=1S/C80H60N4O8/c1-5-9-41-89-77(85)65-49-57-25-33-69-17-13-19-71(81-69)35-27-59-46-61(53-66(51-59)78(86)90-42-10-6-2)29-37-73-21-15-23-75(83-73)39-31-63-48-64(56-68(55-63)80(88)92-44-12-8-4)32-40-76-24-16-22-74(84-76)38-30-62-47-60(52-67(54-62)79(87)91-43-11-7-3)28-36-72-20-14-18-70(82-72)34-26-58(45-57)50-65/h13-24,45-56H,5-12,41-44H2,1-4H3
InChIKeyBXYATCNOSUULGM-UHFFFAOYSA-N
MW1205.38 g/mol
LogP12.61
Rot. Bonds16

About tetrabutyl 57,59,61,63-tetrazanonacyclo[51.3.1.14,8.111,15.118,22.125,29.132,36.139,43.146,50]tetrahexaconta-1(57),4(64),5,7,11(63),12,14,18(62),19,21,25(61),26,28,32,34,36(60),39,41,43(59),46,48,50(58),53,55-tetracosaen-2,9,16,23,30,37,44,51-octayne-6,20,34,48-tetracarboxylate

tetrabutyl 57,59,61,63-tetrazanonacyclo[51.3.1.14,8.111,15.118,22.125,29.132,36.139,43.146,50]tetrahexaconta-1(57),4(64),5,7,11(63),12,14,18(62),19,21,25(61),26,28,32,34,36(60),39,41,43(59),46,48,50(58),53,55-tetracosaen-2,9,16,23,30,37,44,51-octayne-6,20,34,48-tetracarboxylate (PubChem CID 102374153) has the molecular formula C80H60N4O8 and a molecular weight of 1205.38 g/mol. Its IUPAC name is tetrabutyl 57,59,61,63-tetrazanonacyclo[51.3.1.14,8.111,15.118,22.125,29.132,36.139,43.146,50]tetrahexaconta-1(57),4(64),5,7,11(63),12,14,18(62),19,21,25(61),26,28,32,34,36(60),39,41,43(59),46,48,50(58),53,55-tetracosaen-2,9,16,23,30,37,44,51-octayne-6,20,34,48-tetracarboxylate.

Molecular Properties

Compound Nametetrabutyl 57,59,61,63-tetrazanonacyclo[51.3.1.14,8.111,15.118,22.125,29.132,36.139,43.146,50]tetrahexaconta-1(57),4(64),5,7,11(63),12,14,18(62),19,21,25(61),26,28,32,34,36(60),39,41,43(59),46,48,50(58),53,55-tetracosaen-2,9,16,23,30,37,44,51-octayne-6,20,34,48-tetracarboxylate
PubChem CID102374153
Molecular FormulaC80H60N4O8
Molecular Weight1205.38 g/mol
Exact Mass1204.44
IUPAC Nametetrabutyl 57,59,61,63-tetrazanonacyclo[51.3.1.14,8.111,15.118,22.125,29.132,36.139,43.146,50]tetrahexaconta-1(57),4(64),5,7,11(63),12,14,18(62),19,21,25(61),26,28,32,34,36(60),39,41,43(59),46,48,50(58),53,55-tetracosaen-2,9,16,23,30,37,44,51-octayne-6,20,34,48-tetracarboxylate
SMILESCCCCOC(=O)c1cc2cc(c1)C#Cc1cccc(n1)C#Cc1cc(cc(C(=O)OCCCC)c1)C#Cc1cccc(n1)C#Cc1cc(cc(C(=O)OCCCC)c1)C#Cc1cccc(n1)C#Cc1cc(cc(C(=O)OCCCC)c1)C#Cc1cccc(n1)C#C2
InChIInChI=1S/C80H60N4O8/c1-5-9-41-89-77(85)65-49-57-25-33-69-17-13-19-71(81-69)35-27-59-46-61(53-66(51-59)78(86)90-42-10-6-2)29-37-73-21-15-23-75(83-73)39-31-63-48-64(56-68(55-63)80(88)92-44-12-8-4)32-40-76-24-16-22-74(84-76)38-30-62-47-60(52-67(54-62)79(87)91-43-11-7-3)28-36-72-20-14-18-70(82-72)34-26-58(45-57)50-65/h13-24,45-56H,5-12,41-44H2,1-4H3
InChIKeyBXYATCNOSUULGM-UHFFFAOYSA-N
XLogP12.61
TPSA156.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001205.38
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tetrabutyl 57,59,61,63-tetrazanonacyclo[51.3.1.14,8.111,15.118,22.125,29.132,36.139,43.146,50]tetrahexaconta-1(57),4(64),5,7,11(63),12,14,18(62),19,21,25(61),26,28,32,34,36(60),39,41,43(59),46,48,50(58),53,55-tetracosaen-2,9,16,23,30,37,44,51-octayne-6,20,34,48-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrabutyl 57,59,61,63-tetrazanonacyclo[51.3.1.14,8.111,15.118,22.125,29.132,36.139,43.146,50]tetrahexaconta-1(57),4(64),5,7,11(63),12,14,18(62),19,21,25(61),26,28,32,34,36(60),39,41,43(59),46,48,50(58),53,55-tetracosaen-2,9,16,23,30,37,44,51-octayne-6,20,34,48-tetracarboxylate?
The IUPAC name of tetrabutyl 57,59,61,63-tetrazanonacyclo[51.3.1.14,8.111,15.118,22.125,29.132,36.139,43.146,50]tetrahexaconta-1(57),4(64),5,7,11(63),12,14,18(62),19,21,25(61),26,28,32,34,36(60),39,41,43(59),46,48,50(58),53,55-tetracosaen-2,9,16,23,30,37,44,51-octayne-6,20,34,48-tetracarboxylate (CID 102374153) is tetrabutyl 57,59,61,63-tetrazanonacyclo[51.3.1.14,8.111,15.118,22.125,29.132,36.139,43.146,50]tetrahexaconta-1(57),4(64),5,7,11(63),12,14,18(62),19,21,25(61),26,28,32,34,36(60),39,41,43(59),46,48,50(58),53,55-tetracosaen-2,9,16,23,30,37,44,51-octayne-6,20,34,48-tetracarboxylate.
What is the SMILES notation for tetrabutyl 57,59,61,63-tetrazanonacyclo[51.3.1.14,8.111,15.118,22.125,29.132,36.139,43.146,50]tetrahexaconta-1(57),4(64),5,7,11(63),12,14,18(62),19,21,25(61),26,28,32,34,36(60),39,41,43(59),46,48,50(58),53,55-tetracosaen-2,9,16,23,30,37,44,51-octayne-6,20,34,48-tetracarboxylate?
The canonical SMILES for tetrabutyl 57,59,61,63-tetrazanonacyclo[51.3.1.14,8.111,15.118,22.125,29.132,36.139,43.146,50]tetrahexaconta-1(57),4(64),5,7,11(63),12,14,18(62),19,21,25(61),26,28,32,34,36(60),39,41,43(59),46,48,50(58),53,55-tetracosaen-2,9,16,23,30,37,44,51-octayne-6,20,34,48-tetracarboxylate is CCCCOC(=O)c1cc2cc(c1)C#Cc1cccc(n1)C#Cc1cc(cc(C(=O)OCCCC)c1)C#Cc1cccc(n1)C#Cc1cc(cc(C(=O)OCCCC)c1)C#Cc1cccc(n1)C#Cc1cc(cc(C(=O)OCCCC)c1)C#Cc1cccc(n1)C#C2.
What is the InChIKey of tetrabutyl 57,59,61,63-tetrazanonacyclo[51.3.1.14,8.111,15.118,22.125,29.132,36.139,43.146,50]tetrahexaconta-1(57),4(64),5,7,11(63),12,14,18(62),19,21,25(61),26,28,32,34,36(60),39,41,43(59),46,48,50(58),53,55-tetracosaen-2,9,16,23,30,37,44,51-octayne-6,20,34,48-tetracarboxylate?
The InChIKey is BXYATCNOSUULGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H60N4O8/c1-5-9-41-89-77(85)65-49-57-25-33-69-17-13-19-71(81-69)35-27-59-46-61(53-66(51-59)78(86)90-42-10-6-2)29-37-73-21-15-23-75(83-73)39-31-63-48-64(56-68(55-63)80(88)92-44-12-8-4)32-40-76-24-16-22-74(84-76)38-30-62-47-60(52-67(54-62)79(87)91-43-11-7-3)28-36-72-20-14-18-70(82-72)34-26-58(45-57)50-65/h13-24,45-56H,5-12,41-44H2,1-4H3.
What are the key properties of tetrabutyl 57,59,61,63-tetrazanonacyclo[51.3.1.14,8.111,15.118,22.125,29.132,36.139,43.146,50]tetrahexaconta-1(57),4(64),5,7,11(63),12,14,18(62),19,21,25(61),26,28,32,34,36(60),39,41,43(59),46,48,50(58),53,55-tetracosaen-2,9,16,23,30,37,44,51-octayne-6,20,34,48-tetracarboxylate?
tetrabutyl 57,59,61,63-tetrazanonacyclo[51.3.1.14,8.111,15.118,22.125,29.132,36.139,43.146,50]tetrahexaconta-1(57),4(64),5,7,11(63),12,14,18(62),19,21,25(61),26,28,32,34,36(60),39,41,43(59),46,48,50(58),53,55-tetracosaen-2,9,16,23,30,37,44,51-octayne-6,20,34,48-tetracarboxylate has a molecular weight of 1205.38 g/mol, XLogP of 12.61, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutyl 57,59,61,63-tetrazanonacyclo[51.3.1.14,8.111,15.118,22.125,29.132,36.139,43.146,50]tetrahexaconta-1(57),4(64),5,7,11(63),12,14,18(62),19,21,25(61),26,28,32,34,36(60),39,41,43(59),46,48,50(58),53,55-tetracosaen-2,9,16,23,30,37,44,51-octayne-6,20,34,48-tetracarboxylate is sourced from PubChem (CID 102374153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).