50,52,55,58-tetra(tetradecyl)-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne

C112H140N4 — CID 15857511

IUPAC50,52,55,58-tetra(tetradecyl)-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne
SMILESCCCCCCCCCCCCCCn1c2ccc3cc2c2cc(ccc21)C#Cc1ccc2c(c1)c1cc(ccc1n2CCCCCCCCCCCCCC)C#Cc1ccc2c(c1)c1cc(ccc1n2CCCCCCCCCCCCCC)C#Cc1ccc2c(c1)c1cc(ccc1n2CCCCCCCCCCCCCC)C#C3
InChIInChI=1S/C112H140N4/c1-5-9-13-17-21-25-29-33-37-41-45-49-77-113-105-69-61-89-53-55-91-63-71-107-99(83-91)101-85-93(65-73-109(101)114(107)78-50-46-42-38-34-30-26-22-18-14-10-6-2)57-59-95-67-75-111-103(87-95)104-88-96(68-76-112(104)116(111)80-52-48-44-40-36-32-28-24-20-16-12-8-4)60-58-94-66-74-110-102(86-94)100-84-92(56-54-90-62-70-106(113)98(82-90)97(105)81-89)64-72-108(100)115(110)79-51-47-43-39-35-31-27-23-19-15-11-7-3/h61-76,81-88H,5-52,77-80H2,1-4H3
InChIKeyIGFZLLSVWILYHW-UHFFFAOYSA-N
MW1542.38 g/mol
LogP32.84
Rot. Bonds52

About 50,52,55,58-tetra(tetradecyl)-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne

50,52,55,58-tetra(tetradecyl)-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne (PubChem CID 15857511) has the molecular formula C112H140N4 and a molecular weight of 1542.38 g/mol. Its IUPAC name is 50,52,55,58-tetra(tetradecyl)-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne.

Molecular Properties

Compound Name50,52,55,58-tetra(tetradecyl)-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne
PubChem CID15857511
Molecular FormulaC112H140N4
Molecular Weight1542.38 g/mol
Exact Mass1541.11
IUPAC Name50,52,55,58-tetra(tetradecyl)-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne
SMILESCCCCCCCCCCCCCCn1c2ccc3cc2c2cc(ccc21)C#Cc1ccc2c(c1)c1cc(ccc1n2CCCCCCCCCCCCCC)C#Cc1ccc2c(c1)c1cc(ccc1n2CCCCCCCCCCCCCC)C#Cc1ccc2c(c1)c1cc(ccc1n2CCCCCCCCCCCCCC)C#C3
InChIInChI=1S/C112H140N4/c1-5-9-13-17-21-25-29-33-37-41-45-49-77-113-105-69-61-89-53-55-91-63-71-107-99(83-91)101-85-93(65-73-109(101)114(107)78-50-46-42-38-34-30-26-22-18-14-10-6-2)57-59-95-67-75-111-103(87-95)104-88-96(68-76-112(104)116(111)80-52-48-44-40-36-32-28-24-20-16-12-8-4)60-58-94-66-74-110-102(86-94)100-84-92(56-54-90-62-70-106(113)98(82-90)97(105)81-89)64-72-108(100)115(110)79-51-47-43-39-35-31-27-23-19-15-11-7-3/h61-76,81-88H,5-52,77-80H2,1-4H3
InChIKeyIGFZLLSVWILYHW-UHFFFAOYSA-N
XLogP32.84
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds52
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001542.38
LogP ≤ 532.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 50,52,55,58-tetra(tetradecyl)-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne with MolForge

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Frequently Asked Questions

What is the IUPAC name of 50,52,55,58-tetra(tetradecyl)-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne?
The IUPAC name of 50,52,55,58-tetra(tetradecyl)-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne (CID 15857511) is 50,52,55,58-tetra(tetradecyl)-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne.
What is the SMILES notation for 50,52,55,58-tetra(tetradecyl)-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne?
The canonical SMILES for 50,52,55,58-tetra(tetradecyl)-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne is CCCCCCCCCCCCCCn1c2ccc3cc2c2cc(ccc21)C#Cc1ccc2c(c1)c1cc(ccc1n2CCCCCCCCCCCCCC)C#Cc1ccc2c(c1)c1cc(ccc1n2CCCCCCCCCCCCCC)C#Cc1ccc2c(c1)c1cc(ccc1n2CCCCCCCCCCCCCC)C#C3.
What is the InChIKey of 50,52,55,58-tetra(tetradecyl)-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne?
The InChIKey is IGFZLLSVWILYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H140N4/c1-5-9-13-17-21-25-29-33-37-41-45-49-77-113-105-69-61-89-53-55-91-63-71-107-99(83-91)101-85-93(65-73-109(101)114(107)78-50-46-42-38-34-30-26-22-18-14-10-6-2)57-59-95-67-75-111-103(87-95)104-88-96(68-76-112(104)116(111)80-52-48-44-40-36-32-28-24-20-16-12-8-4)60-58-94-66-74-110-102(86-94)100-84-92(56-54-90-62-70-106(113)98(82-90)97(105)81-89)64-72-108(100)115(110)79-51-47-43-39-35-31-27-23-19-15-11-7-3/h61-76,81-88H,5-52,77-80H2,1-4H3.
What are the key properties of 50,52,55,58-tetra(tetradecyl)-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne?
50,52,55,58-tetra(tetradecyl)-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne has a molecular weight of 1542.38 g/mol, XLogP of 32.84, 52 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 50,52,55,58-tetra(tetradecyl)-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne is sourced from PubChem (CID 15857511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).