6,7,15,16,24,25,33,34-octakis(hept-1-ynyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene

C88H98N8 — CID 10534492

IUPAC6,7,15,16,24,25,33,34-octakis(hept-1-ynyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene
SMILESCCCCCC#Cc1cc2c(cc1C#CCCCCC)-c1nc-2nc2nc(nc3[nH]c(nc4[nH]c(n1)c1cc(C#CCCCCC)c(C#CCCCCC)cc41)c1cc(C#CCCCCC)c(C#CCCCCC)cc31)-c1cc(C#CCCCCC)c(C#CCCCCC)cc1-2
InChIInChI=1S/C88H98N8/c1-9-17-25-33-41-49-65-57-73-74(58-66(65)50-42-34-26-18-10-2)82-89-81(73)93-83-75-59-67(51-43-35-27-19-11-3)68(52-44-36-28-20-12-4)60-76(75)85(90-83)95-87-79-63-71(55-47-39-31-23-15-7)72(56-48-40-32-24-16-8)64-80(79)88(92-87)96-86-78-62-70(54-46-38-30-22-14-6)69(53-45-37-29-21-13-5)61-77(78)84(91-86)94-82/h57-64H,9-40H2,1-8H3,(H2,89,90,91,92,93,94,95,96)
InChIKeyWPUUMUWUOVLUEG-UHFFFAOYSA-N
MW1267.81 g/mol
LogP22.32
Rot. Bonds24

About 6,7,15,16,24,25,33,34-octakis(hept-1-ynyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene

6,7,15,16,24,25,33,34-octakis(hept-1-ynyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene (PubChem CID 10534492) has the molecular formula C88H98N8 and a molecular weight of 1267.81 g/mol. Its IUPAC name is 6,7,15,16,24,25,33,34-octakis(hept-1-ynyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene.

Molecular Properties

Compound Name6,7,15,16,24,25,33,34-octakis(hept-1-ynyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene
PubChem CID10534492
Molecular FormulaC88H98N8
Molecular Weight1267.81 g/mol
Exact Mass1266.79
IUPAC Name6,7,15,16,24,25,33,34-octakis(hept-1-ynyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene
SMILESCCCCCC#Cc1cc2c(cc1C#CCCCCC)-c1nc-2nc2nc(nc3[nH]c(nc4[nH]c(n1)c1cc(C#CCCCCC)c(C#CCCCCC)cc41)c1cc(C#CCCCCC)c(C#CCCCCC)cc31)-c1cc(C#CCCCCC)c(C#CCCCCC)cc1-2
InChIInChI=1S/C88H98N8/c1-9-17-25-33-41-49-65-57-73-74(58-66(65)50-42-34-26-18-10-2)82-89-81(73)93-83-75-59-67(51-43-35-27-19-11-3)68(52-44-36-28-20-12-4)60-76(75)85(90-83)95-87-79-63-71(55-47-39-31-23-15-7)72(56-48-40-32-24-16-8)64-80(79)88(92-87)96-86-78-62-70(54-46-38-30-22-14-6)69(53-45-37-29-21-13-5)61-77(78)84(91-86)94-82/h57-64H,9-40H2,1-8H3,(H2,89,90,91,92,93,94,95,96)
InChIKeyWPUUMUWUOVLUEG-UHFFFAOYSA-N
XLogP22.32
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001267.81
LogP ≤ 522.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,7,15,16,24,25,33,34-octakis(hept-1-ynyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7,15,16,24,25,33,34-octakis(hept-1-ynyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
The IUPAC name of 6,7,15,16,24,25,33,34-octakis(hept-1-ynyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene (CID 10534492) is 6,7,15,16,24,25,33,34-octakis(hept-1-ynyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene.
What is the SMILES notation for 6,7,15,16,24,25,33,34-octakis(hept-1-ynyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
The canonical SMILES for 6,7,15,16,24,25,33,34-octakis(hept-1-ynyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene is CCCCCC#Cc1cc2c(cc1C#CCCCCC)-c1nc-2nc2nc(nc3[nH]c(nc4[nH]c(n1)c1cc(C#CCCCCC)c(C#CCCCCC)cc41)c1cc(C#CCCCCC)c(C#CCCCCC)cc31)-c1cc(C#CCCCCC)c(C#CCCCCC)cc1-2.
What is the InChIKey of 6,7,15,16,24,25,33,34-octakis(hept-1-ynyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
The InChIKey is WPUUMUWUOVLUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H98N8/c1-9-17-25-33-41-49-65-57-73-74(58-66(65)50-42-34-26-18-10-2)82-89-81(73)93-83-75-59-67(51-43-35-27-19-11-3)68(52-44-36-28-20-12-4)60-76(75)85(90-83)95-87-79-63-71(55-47-39-31-23-15-7)72(56-48-40-32-24-16-8)64-80(79)88(92-87)96-86-78-62-70(54-46-38-30-22-14-6)69(53-45-37-29-21-13-5)61-77(78)84(91-86)94-82/h57-64H,9-40H2,1-8H3,(H2,89,90,91,92,93,94,95,96).
What are the key properties of 6,7,15,16,24,25,33,34-octakis(hept-1-ynyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
6,7,15,16,24,25,33,34-octakis(hept-1-ynyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene has a molecular weight of 1267.81 g/mol, XLogP of 22.32, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,15,16,24,25,33,34-octakis(hept-1-ynyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene is sourced from PubChem (CID 10534492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).