6,13,26,33,40-pentakis(hexoxymethyl)-53-methyl-17,21,45,48-tetrazaheptacyclo[49.3.1.14,8.111,15.124,28.131,35.138,42]hexaconta-1(54),4(60),5,7,11,13,15(59),16,18,20,22,24(58),25,27,31(57),32,34,38,40,42(56),43,45,47,49,51(55),52-hexacosaen-2,9,29,36-tetrayne

C92H108N4O5 — CID 102210709

IUPAC6,13,26,33,40-pentakis(hexoxymethyl)-53-methyl-17,21,45,48-tetrazaheptacyclo[49.3.1.14,8.111,15.124,28.131,35.138,42]hexaconta-1(54),4(60),5,7,11,13,15(59),16,18,20,22,24(58),25,27,31(57),32,34,38,40,42(56),43,45,47,49,51(55),52-hexacosaen-2,9,29,36-tetrayne
SMILESCCCCCCOCc1cc2c#cc3cc(COCCCCCC)cc(ccncccncc4cc(COCCCCCC)cc(c#cc5cc(COCCCCCC)cc(c#cc6cc(C)cc(ccnccnccc7cc(COCCCCCC)cc(c#cc(c1)c2)c7)c6)c5)c4)c3
InChIInChI=1S/C92H108N4O5/c1-7-12-17-22-46-97-70-88-59-77-29-28-76-51-75(6)52-84(53-76)36-42-94-44-45-95-43-38-86-57-82(64-91(67-86)73-100-49-25-20-15-10-4)33-31-79-55-78(60-89(61-79)71-98-47-23-18-13-8-2)30-32-81-56-85(66-90(63-81)72-99-48-24-19-14-9-3)37-41-93-39-27-40-96-69-87-58-83(35-34-80(54-77)62-88)65-92(68-87)74-101-50-26-21-16-11-5/h27,36-45,51-69H,7-26,46-50,70-74H2,1-6H3/b40-27?,41-37?,42-36?,43-38?,93-39-,94-44-,95-45-,96-69-
InChIKeyDHGIECFFCRCETI-XRZUJROGSA-N
MW1349.90 g/mol
LogP23.81
Rot. Bonds35

About 6,13,26,33,40-pentakis(hexoxymethyl)-53-methyl-17,21,45,48-tetrazaheptacyclo[49.3.1.14,8.111,15.124,28.131,35.138,42]hexaconta-1(54),4(60),5,7,11,13,15(59),16,18,20,22,24(58),25,27,31(57),32,34,38,40,42(56),43,45,47,49,51(55),52-hexacosaen-2,9,29,36-tetrayne

6,13,26,33,40-pentakis(hexoxymethyl)-53-methyl-17,21,45,48-tetrazaheptacyclo[49.3.1.14,8.111,15.124,28.131,35.138,42]hexaconta-1(54),4(60),5,7,11,13,15(59),16,18,20,22,24(58),25,27,31(57),32,34,38,40,42(56),43,45,47,49,51(55),52-hexacosaen-2,9,29,36-tetrayne (PubChem CID 102210709) has the molecular formula C92H108N4O5 and a molecular weight of 1349.90 g/mol. Its IUPAC name is 6,13,26,33,40-pentakis(hexoxymethyl)-53-methyl-17,21,45,48-tetrazaheptacyclo[49.3.1.14,8.111,15.124,28.131,35.138,42]hexaconta-1(54),4(60),5,7,11,13,15(59),16,18,20,22,24(58),25,27,31(57),32,34,38,40,42(56),43,45,47,49,51(55),52-hexacosaen-2,9,29,36-tetrayne.

Molecular Properties

Compound Name6,13,26,33,40-pentakis(hexoxymethyl)-53-methyl-17,21,45,48-tetrazaheptacyclo[49.3.1.14,8.111,15.124,28.131,35.138,42]hexaconta-1(54),4(60),5,7,11,13,15(59),16,18,20,22,24(58),25,27,31(57),32,34,38,40,42(56),43,45,47,49,51(55),52-hexacosaen-2,9,29,36-tetrayne
PubChem CID102210709
Molecular FormulaC92H108N4O5
Molecular Weight1349.90 g/mol
Exact Mass1348.83
IUPAC Name6,13,26,33,40-pentakis(hexoxymethyl)-53-methyl-17,21,45,48-tetrazaheptacyclo[49.3.1.14,8.111,15.124,28.131,35.138,42]hexaconta-1(54),4(60),5,7,11,13,15(59),16,18,20,22,24(58),25,27,31(57),32,34,38,40,42(56),43,45,47,49,51(55),52-hexacosaen-2,9,29,36-tetrayne
SMILESCCCCCCOCc1cc2c#cc3cc(COCCCCCC)cc(ccncccncc4cc(COCCCCCC)cc(c#cc5cc(COCCCCCC)cc(c#cc6cc(C)cc(ccnccnccc7cc(COCCCCCC)cc(c#cc(c1)c2)c7)c6)c5)c4)c3
InChIInChI=1S/C92H108N4O5/c1-7-12-17-22-46-97-70-88-59-77-29-28-76-51-75(6)52-84(53-76)36-42-94-44-45-95-43-38-86-57-82(64-91(67-86)73-100-49-25-20-15-10-4)33-31-79-55-78(60-89(61-79)71-98-47-23-18-13-8-2)30-32-81-56-85(66-90(63-81)72-99-48-24-19-14-9-3)37-41-93-39-27-40-96-69-87-58-83(35-34-80(54-77)62-88)65-92(68-87)74-101-50-26-21-16-11-5/h27,36-45,51-69H,7-26,46-50,70-74H2,1-6H3/b40-27?,41-37?,42-36?,43-38?,93-39-,94-44-,95-45-,96-69-
InChIKeyDHGIECFFCRCETI-XRZUJROGSA-N
XLogP23.81
TPSA97.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds35
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001349.90
LogP ≤ 523.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6,13,26,33,40-pentakis(hexoxymethyl)-53-methyl-17,21,45,48-tetrazaheptacyclo[49.3.1.14,8.111,15.124,28.131,35.138,42]hexaconta-1(54),4(60),5,7,11,13,15(59),16,18,20,22,24(58),25,27,31(57),32,34,38,40,42(56),43,45,47,49,51(55),52-hexacosaen-2,9,29,36-tetrayne with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6,13,26,33,40-pentakis(hexoxymethyl)-53-methyl-17,21,45,48-tetrazaheptacyclo[49.3.1.14,8.111,15.124,28.131,35.138,42]hexaconta-1(54),4(60),5,7,11,13,15(59),16,18,20,22,24(58),25,27,31(57),32,34,38,40,42(56),43,45,47,49,51(55),52-hexacosaen-2,9,29,36-tetrayne?
The IUPAC name of 6,13,26,33,40-pentakis(hexoxymethyl)-53-methyl-17,21,45,48-tetrazaheptacyclo[49.3.1.14,8.111,15.124,28.131,35.138,42]hexaconta-1(54),4(60),5,7,11,13,15(59),16,18,20,22,24(58),25,27,31(57),32,34,38,40,42(56),43,45,47,49,51(55),52-hexacosaen-2,9,29,36-tetrayne (CID 102210709) is 6,13,26,33,40-pentakis(hexoxymethyl)-53-methyl-17,21,45,48-tetrazaheptacyclo[49.3.1.14,8.111,15.124,28.131,35.138,42]hexaconta-1(54),4(60),5,7,11,13,15(59),16,18,20,22,24(58),25,27,31(57),32,34,38,40,42(56),43,45,47,49,51(55),52-hexacosaen-2,9,29,36-tetrayne.
What is the SMILES notation for 6,13,26,33,40-pentakis(hexoxymethyl)-53-methyl-17,21,45,48-tetrazaheptacyclo[49.3.1.14,8.111,15.124,28.131,35.138,42]hexaconta-1(54),4(60),5,7,11,13,15(59),16,18,20,22,24(58),25,27,31(57),32,34,38,40,42(56),43,45,47,49,51(55),52-hexacosaen-2,9,29,36-tetrayne?
The canonical SMILES for 6,13,26,33,40-pentakis(hexoxymethyl)-53-methyl-17,21,45,48-tetrazaheptacyclo[49.3.1.14,8.111,15.124,28.131,35.138,42]hexaconta-1(54),4(60),5,7,11,13,15(59),16,18,20,22,24(58),25,27,31(57),32,34,38,40,42(56),43,45,47,49,51(55),52-hexacosaen-2,9,29,36-tetrayne is CCCCCCOCc1cc2c#cc3cc(COCCCCCC)cc(ccncccncc4cc(COCCCCCC)cc(c#cc5cc(COCCCCCC)cc(c#cc6cc(C)cc(ccnccnccc7cc(COCCCCCC)cc(c#cc(c1)c2)c7)c6)c5)c4)c3.
What is the InChIKey of 6,13,26,33,40-pentakis(hexoxymethyl)-53-methyl-17,21,45,48-tetrazaheptacyclo[49.3.1.14,8.111,15.124,28.131,35.138,42]hexaconta-1(54),4(60),5,7,11,13,15(59),16,18,20,22,24(58),25,27,31(57),32,34,38,40,42(56),43,45,47,49,51(55),52-hexacosaen-2,9,29,36-tetrayne?
The InChIKey is DHGIECFFCRCETI-XRZUJROGSA-N. The full InChI is InChI=1S/C92H108N4O5/c1-7-12-17-22-46-97-70-88-59-77-29-28-76-51-75(6)52-84(53-76)36-42-94-44-45-95-43-38-86-57-82(64-91(67-86)73-100-49-25-20-15-10-4)33-31-79-55-78(60-89(61-79)71-98-47-23-18-13-8-2)30-32-81-56-85(66-90(63-81)72-99-48-24-19-14-9-3)37-41-93-39-27-40-96-69-87-58-83(35-34-80(54-77)62-88)65-92(68-87)74-101-50-26-21-16-11-5/h27,36-45,51-69H,7-26,46-50,70-74H2,1-6H3/b40-27?,41-37?,42-36?,43-38?,93-39-,94-44-,95-45-,96-69-.
What are the key properties of 6,13,26,33,40-pentakis(hexoxymethyl)-53-methyl-17,21,45,48-tetrazaheptacyclo[49.3.1.14,8.111,15.124,28.131,35.138,42]hexaconta-1(54),4(60),5,7,11,13,15(59),16,18,20,22,24(58),25,27,31(57),32,34,38,40,42(56),43,45,47,49,51(55),52-hexacosaen-2,9,29,36-tetrayne?
6,13,26,33,40-pentakis(hexoxymethyl)-53-methyl-17,21,45,48-tetrazaheptacyclo[49.3.1.14,8.111,15.124,28.131,35.138,42]hexaconta-1(54),4(60),5,7,11,13,15(59),16,18,20,22,24(58),25,27,31(57),32,34,38,40,42(56),43,45,47,49,51(55),52-hexacosaen-2,9,29,36-tetrayne has a molecular weight of 1349.90 g/mol, XLogP of 23.81, 35 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13,26,33,40-pentakis(hexoxymethyl)-53-methyl-17,21,45,48-tetrazaheptacyclo[49.3.1.14,8.111,15.124,28.131,35.138,42]hexaconta-1(54),4(60),5,7,11,13,15(59),16,18,20,22,24(58),25,27,31(57),32,34,38,40,42(56),43,45,47,49,51(55),52-hexacosaen-2,9,29,36-tetrayne is sourced from PubChem (CID 102210709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).