5,6,7,8-tetrakis-decyl-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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene

C72H100N8 — CID 136628366

IUPAC5,6,7,8-tetrakis-decyl-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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene
SMILESCCCCCCCCCCc1c(CCCCCCCCCC)c(CCCCCCCCCC)c2c3[nH]c(c2c1CCCCCCCCCC)=Nc1[nH]c(c2ccccc12)N=c1[nH]c(c2ccccc12)=Nc1[nH]c(c2ccccc12)N=3
InChIInChI=1S/C72H100N8/c1-5-9-13-17-21-25-29-33-43-53-54(44-34-30-26-22-18-14-10-6-2)56(46-36-32-28-24-20-16-12-8-4)64-63(55(53)45-35-31-27-23-19-15-11-7-3)71-78-69-61-51-41-39-49-59(61)67(76-69)74-65-57-47-37-38-48-58(57)66(73-65)75-68-60-50-40-42-52-62(60)70(77-68)79-72(64)80-71/h37-42,47-52H,5-36,43-46H2,1-4H3,(H4,73,74,75,76,77,78,79,80)
InChIKeyGSZUBMXQKLDSAT-UHFFFAOYSA-N
MW1077.65 g/mol
LogP20.46
Rot. Bonds36

About 5,6,7,8-tetrakis-decyl-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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene

5,6,7,8-tetrakis-decyl-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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene (PubChem CID 136628366) has the molecular formula C72H100N8 and a molecular weight of 1077.65 g/mol. Its IUPAC name is 5,6,7,8-tetrakis-decyl-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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene.

Molecular Properties

Compound Name5,6,7,8-tetrakis-decyl-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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene
PubChem CID136628366
Molecular FormulaC72H100N8
Molecular Weight1077.65 g/mol
Exact Mass1076.81
IUPAC Name5,6,7,8-tetrakis-decyl-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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene
SMILESCCCCCCCCCCc1c(CCCCCCCCCC)c(CCCCCCCCCC)c2c3[nH]c(c2c1CCCCCCCCCC)=Nc1[nH]c(c2ccccc12)N=c1[nH]c(c2ccccc12)=Nc1[nH]c(c2ccccc12)N=3
InChIInChI=1S/C72H100N8/c1-5-9-13-17-21-25-29-33-43-53-54(44-34-30-26-22-18-14-10-6-2)56(46-36-32-28-24-20-16-12-8-4)64-63(55(53)45-35-31-27-23-19-15-11-7-3)71-78-69-61-51-41-39-49-59(61)67(76-69)74-65-57-47-37-38-48-58(57)66(73-65)75-68-60-50-40-42-52-62(60)70(77-68)79-72(64)80-71/h37-42,47-52H,5-36,43-46H2,1-4H3,(H4,73,74,75,76,77,78,79,80)
InChIKeyGSZUBMXQKLDSAT-UHFFFAOYSA-N
XLogP20.46
TPSA112.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001077.65
LogP ≤ 520.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,6,7,8-tetrakis-decyl-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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrakis-decyl-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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene?
The IUPAC name of 5,6,7,8-tetrakis-decyl-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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene (CID 136628366) is 5,6,7,8-tetrakis-decyl-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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene.
What is the SMILES notation for 5,6,7,8-tetrakis-decyl-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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene?
The canonical SMILES for 5,6,7,8-tetrakis-decyl-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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene is CCCCCCCCCCc1c(CCCCCCCCCC)c(CCCCCCCCCC)c2c3[nH]c(c2c1CCCCCCCCCC)=Nc1[nH]c(c2ccccc12)N=c1[nH]c(c2ccccc12)=Nc1[nH]c(c2ccccc12)N=3.
What is the InChIKey of 5,6,7,8-tetrakis-decyl-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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene?
The InChIKey is GSZUBMXQKLDSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H100N8/c1-5-9-13-17-21-25-29-33-43-53-54(44-34-30-26-22-18-14-10-6-2)56(46-36-32-28-24-20-16-12-8-4)64-63(55(53)45-35-31-27-23-19-15-11-7-3)71-78-69-61-51-41-39-49-59(61)67(76-69)74-65-57-47-37-38-48-58(57)66(73-65)75-68-60-50-40-42-52-62(60)70(77-68)79-72(64)80-71/h37-42,47-52H,5-36,43-46H2,1-4H3,(H4,73,74,75,76,77,78,79,80).
What are the key properties of 5,6,7,8-tetrakis-decyl-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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene?
5,6,7,8-tetrakis-decyl-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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene has a molecular weight of 1077.65 g/mol, XLogP of 20.46, 36 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrakis-decyl-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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene is sourced from PubChem (CID 136628366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).