5,8,14,17,23,26,32,35-octahexyl-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]tetracontane

C80H152N8 — CID 91407305

IUPAC5,8,14,17,23,26,32,35-octahexyl-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]tetracontane
SMILESCCCCCCC1CCC(CCCCCC)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(CCCCCC)CCC(CCCCCC)C63)C3C(CCCCCC)CCC(CCCCCC)C53)C3C(CCCCCC)CCC(CCCCCC)C43)C12
InChIInChI=1S/C80H152N8/c1-9-17-25-33-41-57-49-50-58(42-34-26-18-10-2)66-65(57)73-81-74(66)86-76-69-61(45-37-29-21-13-5)53-54-62(46-38-30-22-14-6)70(69)78(83-76)88-80-72-64(48-40-32-24-16-8)56-55-63(47-39-31-23-15-7)71(72)79(84-80)87-77-68-60(44-36-28-20-12-4)52-51-59(43-35-27-19-11-3)67(68)75(82-77)85-73/h57-88H,9-56H2,1-8H3
InChIKeyBUHQZLUXSPXFOD-UHFFFAOYSA-N
MW1226.15 g/mol
LogP20.18
Rot. Bonds40

About 5,8,14,17,23,26,32,35-octahexyl-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]tetracontane

5,8,14,17,23,26,32,35-octahexyl-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]tetracontane (PubChem CID 91407305) has the molecular formula C80H152N8 and a molecular weight of 1226.15 g/mol. Its IUPAC name is 5,8,14,17,23,26,32,35-octahexyl-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]tetracontane.

Molecular Properties

Compound Name5,8,14,17,23,26,32,35-octahexyl-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]tetracontane
PubChem CID91407305
Molecular FormulaC80H152N8
Molecular Weight1226.15 g/mol
Exact Mass1225.21
IUPAC Name5,8,14,17,23,26,32,35-octahexyl-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]tetracontane
SMILESCCCCCCC1CCC(CCCCCC)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(CCCCCC)CCC(CCCCCC)C63)C3C(CCCCCC)CCC(CCCCCC)C53)C3C(CCCCCC)CCC(CCCCCC)C43)C12
InChIInChI=1S/C80H152N8/c1-9-17-25-33-41-57-49-50-58(42-34-26-18-10-2)66-65(57)73-81-74(66)86-76-69-61(45-37-29-21-13-5)53-54-62(46-38-30-22-14-6)70(69)78(83-76)88-80-72-64(48-40-32-24-16-8)56-55-63(47-39-31-23-15-7)71(72)79(84-80)87-77-68-60(44-36-28-20-12-4)52-51-59(43-35-27-19-11-3)67(68)75(82-77)85-73/h57-88H,9-56H2,1-8H3
InChIKeyBUHQZLUXSPXFOD-UHFFFAOYSA-N
XLogP20.18
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001226.15
LogP ≤ 520.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5,8,14,17,23,26,32,35-octahexyl-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]tetracontane with MolForge

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Related Compounds

nickel(2+);5,8,14,17,23,26,32,35-octaoctyl-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]tetracontane
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11-(14,17,23,26,32,35-hexahexyl-8-methyl-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]tetracontan-5-yl)undecane-1-thiol
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CID 173214391
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CID 173259864
5,8,14,17,23,26,32,35-octakis(oct-7-enyl)-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]tetracontane
CID 91154781
5,8,14,17,23,26-hexabutoxy-32,35-didecyl-6,7,15,16,24,25-hexakis(3-methoxyphenyl)-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]tetracontane
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Frequently Asked Questions

What is the IUPAC name of 5,8,14,17,23,26,32,35-octahexyl-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]tetracontane?
The IUPAC name of 5,8,14,17,23,26,32,35-octahexyl-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]tetracontane (CID 91407305) is 5,8,14,17,23,26,32,35-octahexyl-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]tetracontane.
What is the SMILES notation for 5,8,14,17,23,26,32,35-octahexyl-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]tetracontane?
The canonical SMILES for 5,8,14,17,23,26,32,35-octahexyl-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]tetracontane is CCCCCCC1CCC(CCCCCC)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(CCCCCC)CCC(CCCCCC)C63)C3C(CCCCCC)CCC(CCCCCC)C53)C3C(CCCCCC)CCC(CCCCCC)C43)C12.
What is the InChIKey of 5,8,14,17,23,26,32,35-octahexyl-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]tetracontane?
The InChIKey is BUHQZLUXSPXFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H152N8/c1-9-17-25-33-41-57-49-50-58(42-34-26-18-10-2)66-65(57)73-81-74(66)86-76-69-61(45-37-29-21-13-5)53-54-62(46-38-30-22-14-6)70(69)78(83-76)88-80-72-64(48-40-32-24-16-8)56-55-63(47-39-31-23-15-7)71(72)79(84-80)87-77-68-60(44-36-28-20-12-4)52-51-59(43-35-27-19-11-3)67(68)75(82-77)85-73/h57-88H,9-56H2,1-8H3.
What are the key properties of 5,8,14,17,23,26,32,35-octahexyl-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]tetracontane?
5,8,14,17,23,26,32,35-octahexyl-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]tetracontane has a molecular weight of 1226.15 g/mol, XLogP of 20.18, 40 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,14,17,23,26,32,35-octahexyl-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]tetracontane is sourced from PubChem (CID 91407305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).