13,22,36,45-tetrakis(hexoxymethyl)-49,52-diazaheptacyclo[41.3.1.14,8.111,15.120,24.127,31.134,38]dopentaconta-1(46),4(52),5,7,11,13,15(51),20(50),21,23,27,29,31(49),34,36,38(48),43(47),44-octadecaen-2,9,16,18,25,32,39,41-octayne

C78H78N2O4 — CID 102143864

IUPAC13,22,36,45-tetrakis(hexoxymethyl)-49,52-diazaheptacyclo[41.3.1.14,8.111,15.120,24.127,31.134,38]dopentaconta-1(46),4(52),5,7,11,13,15(51),20(50),21,23,27,29,31(49),34,36,38(48),43(47),44-octadecaen-2,9,16,18,25,32,39,41-octayne
SMILESCCCCCCOCc1cc2c#cc#cc3cc(COCCCCCC)cc(c#cc4cccc(c#cc5cc(COCCCCCC)cc(c#cc#cc6cc(COCCCCCC)cc(c#cc7cccc(c#cc(c1)c2)n7)c6)c5)n4)c3
InChIInChI=1S/C78H78N2O4/c1-5-9-13-21-43-81-59-71-51-63-27-17-18-28-64-48-68(56-72(52-64)60-82-44-22-14-10-6-2)37-41-77-33-26-34-78(80-77)42-38-70-50-66(54-74(58-70)62-84-46-24-16-12-8-4)30-20-19-29-65-49-69(57-73(53-65)61-83-45-23-15-11-7-3)36-40-76-32-25-31-75(79-76)39-35-67(47-63)55-71/h25-26,31-34,47-58H,5-16,21-24,43-46,59-62H2,1-4H3
InChIKeyVHABDVPXDMRXPH-UHFFFAOYSA-N
MW1107.49 g/mol
LogP18.77
Rot. Bonds28

About 13,22,36,45-tetrakis(hexoxymethyl)-49,52-diazaheptacyclo[41.3.1.14,8.111,15.120,24.127,31.134,38]dopentaconta-1(46),4(52),5,7,11,13,15(51),20(50),21,23,27,29,31(49),34,36,38(48),43(47),44-octadecaen-2,9,16,18,25,32,39,41-octayne

13,22,36,45-tetrakis(hexoxymethyl)-49,52-diazaheptacyclo[41.3.1.14,8.111,15.120,24.127,31.134,38]dopentaconta-1(46),4(52),5,7,11,13,15(51),20(50),21,23,27,29,31(49),34,36,38(48),43(47),44-octadecaen-2,9,16,18,25,32,39,41-octayne (PubChem CID 102143864) has the molecular formula C78H78N2O4 and a molecular weight of 1107.49 g/mol. Its IUPAC name is 13,22,36,45-tetrakis(hexoxymethyl)-49,52-diazaheptacyclo[41.3.1.14,8.111,15.120,24.127,31.134,38]dopentaconta-1(46),4(52),5,7,11,13,15(51),20(50),21,23,27,29,31(49),34,36,38(48),43(47),44-octadecaen-2,9,16,18,25,32,39,41-octayne.

Molecular Properties

Compound Name13,22,36,45-tetrakis(hexoxymethyl)-49,52-diazaheptacyclo[41.3.1.14,8.111,15.120,24.127,31.134,38]dopentaconta-1(46),4(52),5,7,11,13,15(51),20(50),21,23,27,29,31(49),34,36,38(48),43(47),44-octadecaen-2,9,16,18,25,32,39,41-octayne
PubChem CID102143864
Molecular FormulaC78H78N2O4
Molecular Weight1107.49 g/mol
Exact Mass1106.60
IUPAC Name13,22,36,45-tetrakis(hexoxymethyl)-49,52-diazaheptacyclo[41.3.1.14,8.111,15.120,24.127,31.134,38]dopentaconta-1(46),4(52),5,7,11,13,15(51),20(50),21,23,27,29,31(49),34,36,38(48),43(47),44-octadecaen-2,9,16,18,25,32,39,41-octayne
SMILESCCCCCCOCc1cc2c#cc#cc3cc(COCCCCCC)cc(c#cc4cccc(c#cc5cc(COCCCCCC)cc(c#cc#cc6cc(COCCCCCC)cc(c#cc7cccc(c#cc(c1)c2)n7)c6)c5)n4)c3
InChIInChI=1S/C78H78N2O4/c1-5-9-13-21-43-81-59-71-51-63-27-17-18-28-64-48-68(56-72(52-64)60-82-44-22-14-10-6-2)37-41-77-33-26-34-78(80-77)42-38-70-50-66(54-74(58-70)62-84-46-24-16-12-8-4)30-20-19-29-65-49-69(57-73(53-65)61-83-45-23-15-11-7-3)36-40-76-32-25-31-75(79-76)39-35-67(47-63)55-71/h25-26,31-34,47-58H,5-16,21-24,43-46,59-62H2,1-4H3
InChIKeyVHABDVPXDMRXPH-UHFFFAOYSA-N
XLogP18.77
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.49
LogP ≤ 518.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 13,22,36,45-tetrakis(hexoxymethyl)-49,52-diazaheptacyclo[41.3.1.14,8.111,15.120,24.127,31.134,38]dopentaconta-1(46),4(52),5,7,11,13,15(51),20(50),21,23,27,29,31(49),34,36,38(48),43(47),44-octadecaen-2,9,16,18,25,32,39,41-octayne with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,22,36,45-tetrakis(hexoxymethyl)-49,52-diazaheptacyclo[41.3.1.14,8.111,15.120,24.127,31.134,38]dopentaconta-1(46),4(52),5,7,11,13,15(51),20(50),21,23,27,29,31(49),34,36,38(48),43(47),44-octadecaen-2,9,16,18,25,32,39,41-octayne?
The IUPAC name of 13,22,36,45-tetrakis(hexoxymethyl)-49,52-diazaheptacyclo[41.3.1.14,8.111,15.120,24.127,31.134,38]dopentaconta-1(46),4(52),5,7,11,13,15(51),20(50),21,23,27,29,31(49),34,36,38(48),43(47),44-octadecaen-2,9,16,18,25,32,39,41-octayne (CID 102143864) is 13,22,36,45-tetrakis(hexoxymethyl)-49,52-diazaheptacyclo[41.3.1.14,8.111,15.120,24.127,31.134,38]dopentaconta-1(46),4(52),5,7,11,13,15(51),20(50),21,23,27,29,31(49),34,36,38(48),43(47),44-octadecaen-2,9,16,18,25,32,39,41-octayne.
What is the SMILES notation for 13,22,36,45-tetrakis(hexoxymethyl)-49,52-diazaheptacyclo[41.3.1.14,8.111,15.120,24.127,31.134,38]dopentaconta-1(46),4(52),5,7,11,13,15(51),20(50),21,23,27,29,31(49),34,36,38(48),43(47),44-octadecaen-2,9,16,18,25,32,39,41-octayne?
The canonical SMILES for 13,22,36,45-tetrakis(hexoxymethyl)-49,52-diazaheptacyclo[41.3.1.14,8.111,15.120,24.127,31.134,38]dopentaconta-1(46),4(52),5,7,11,13,15(51),20(50),21,23,27,29,31(49),34,36,38(48),43(47),44-octadecaen-2,9,16,18,25,32,39,41-octayne is CCCCCCOCc1cc2c#cc#cc3cc(COCCCCCC)cc(c#cc4cccc(c#cc5cc(COCCCCCC)cc(c#cc#cc6cc(COCCCCCC)cc(c#cc7cccc(c#cc(c1)c2)n7)c6)c5)n4)c3.
What is the InChIKey of 13,22,36,45-tetrakis(hexoxymethyl)-49,52-diazaheptacyclo[41.3.1.14,8.111,15.120,24.127,31.134,38]dopentaconta-1(46),4(52),5,7,11,13,15(51),20(50),21,23,27,29,31(49),34,36,38(48),43(47),44-octadecaen-2,9,16,18,25,32,39,41-octayne?
The InChIKey is VHABDVPXDMRXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H78N2O4/c1-5-9-13-21-43-81-59-71-51-63-27-17-18-28-64-48-68(56-72(52-64)60-82-44-22-14-10-6-2)37-41-77-33-26-34-78(80-77)42-38-70-50-66(54-74(58-70)62-84-46-24-16-12-8-4)30-20-19-29-65-49-69(57-73(53-65)61-83-45-23-15-11-7-3)36-40-76-32-25-31-75(79-76)39-35-67(47-63)55-71/h25-26,31-34,47-58H,5-16,21-24,43-46,59-62H2,1-4H3.
What are the key properties of 13,22,36,45-tetrakis(hexoxymethyl)-49,52-diazaheptacyclo[41.3.1.14,8.111,15.120,24.127,31.134,38]dopentaconta-1(46),4(52),5,7,11,13,15(51),20(50),21,23,27,29,31(49),34,36,38(48),43(47),44-octadecaen-2,9,16,18,25,32,39,41-octayne?
13,22,36,45-tetrakis(hexoxymethyl)-49,52-diazaheptacyclo[41.3.1.14,8.111,15.120,24.127,31.134,38]dopentaconta-1(46),4(52),5,7,11,13,15(51),20(50),21,23,27,29,31(49),34,36,38(48),43(47),44-octadecaen-2,9,16,18,25,32,39,41-octayne has a molecular weight of 1107.49 g/mol, XLogP of 18.77, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13,22,36,45-tetrakis(hexoxymethyl)-49,52-diazaheptacyclo[41.3.1.14,8.111,15.120,24.127,31.134,38]dopentaconta-1(46),4(52),5,7,11,13,15(51),20(50),21,23,27,29,31(49),34,36,38(48),43(47),44-octadecaen-2,9,16,18,25,32,39,41-octayne is sourced from PubChem (CID 102143864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).