6,13,20,27,34,41-hexaoctyl-2,6,9,13,16,20,23,27,30,34,37,41-dodecazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(42),4,7,11,14,18,21,25,28,32,35,39-dodecaene-3,10,17,24,31,38,43,44,45,46,47,48-dodecone

C84H120N12O12 — CID 132552058

IUPAC6,13,20,27,34,41-hexaoctyl-2,6,9,13,16,20,23,27,30,34,37,41-dodecazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(42),4,7,11,14,18,21,25,28,32,35,39-dodecaene-3,10,17,24,31,38,43,44,45,46,47,48-dodecone
SMILESCCCCCCCCn1cc2c(=O)c(c1)C(=O)Nc1cn(CCCCCCCC)cc(c1=O)C(=O)Nc1cn(CCCCCCCC)cc(c1=O)C(=O)Nc1cn(CCCCCCCC)cc(c1=O)C(=O)Nc1cn(CCCCCCCC)cc(c1=O)C(=O)Nc1cn(CCCCCCCC)cc(c1=O)C(=O)N2
InChIInChI=1S/C84H120N12O12/c1-7-13-19-25-31-37-43-91-49-61-73(97)67(55-91)85-80(104)62-50-92(44-38-32-26-20-14-8-2)57-69(74(62)98)87-82(106)64-52-94(46-40-34-28-22-16-10-4)59-71(76(64)100)89-84(108)66-54-96(48-42-36-30-24-18-12-6)60-72(78(66)102)90-83(107)65-53-95(47-41-35-29-23-17-11-5)58-70(77(65)101)88-81(105)63-51-93(45-39-33-27-21-15-9-3)56-68(75(63)99)86-79(61)103/h49-60H,7-48H2,1-6H3,(H,85,104)(H,86,103)(H,87,106)(H,88,105)(H,89,108)(H,90,107)
InChIKeyNQLNUPIXFVLRAS-UHFFFAOYSA-N
MW1489.96 g/mol
LogP16.65
Rot. Bonds42

About 6,13,20,27,34,41-hexaoctyl-2,6,9,13,16,20,23,27,30,34,37,41-dodecazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(42),4,7,11,14,18,21,25,28,32,35,39-dodecaene-3,10,17,24,31,38,43,44,45,46,47,48-dodecone

6,13,20,27,34,41-hexaoctyl-2,6,9,13,16,20,23,27,30,34,37,41-dodecazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(42),4,7,11,14,18,21,25,28,32,35,39-dodecaene-3,10,17,24,31,38,43,44,45,46,47,48-dodecone (PubChem CID 132552058) has the molecular formula C84H120N12O12 and a molecular weight of 1489.96 g/mol. Its IUPAC name is 6,13,20,27,34,41-hexaoctyl-2,6,9,13,16,20,23,27,30,34,37,41-dodecazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(42),4,7,11,14,18,21,25,28,32,35,39-dodecaene-3,10,17,24,31,38,43,44,45,46,47,48-dodecone.

Molecular Properties

Compound Name6,13,20,27,34,41-hexaoctyl-2,6,9,13,16,20,23,27,30,34,37,41-dodecazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(42),4,7,11,14,18,21,25,28,32,35,39-dodecaene-3,10,17,24,31,38,43,44,45,46,47,48-dodecone
PubChem CID132552058
Molecular FormulaC84H120N12O12
Molecular Weight1489.96 g/mol
Exact Mass1488.91
IUPAC Name6,13,20,27,34,41-hexaoctyl-2,6,9,13,16,20,23,27,30,34,37,41-dodecazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(42),4,7,11,14,18,21,25,28,32,35,39-dodecaene-3,10,17,24,31,38,43,44,45,46,47,48-dodecone
SMILESCCCCCCCCn1cc2c(=O)c(c1)C(=O)Nc1cn(CCCCCCCC)cc(c1=O)C(=O)Nc1cn(CCCCCCCC)cc(c1=O)C(=O)Nc1cn(CCCCCCCC)cc(c1=O)C(=O)Nc1cn(CCCCCCCC)cc(c1=O)C(=O)Nc1cn(CCCCCCCC)cc(c1=O)C(=O)N2
InChIInChI=1S/C84H120N12O12/c1-7-13-19-25-31-37-43-91-49-61-73(97)67(55-91)85-80(104)62-50-92(44-38-32-26-20-14-8-2)57-69(74(62)98)87-82(106)64-52-94(46-40-34-28-22-16-10-4)59-71(76(64)100)89-84(108)66-54-96(48-42-36-30-24-18-12-6)60-72(78(66)102)90-83(107)65-53-95(47-41-35-29-23-17-11-5)58-70(77(65)101)88-81(105)63-51-93(45-39-33-27-21-15-9-3)56-68(75(63)99)86-79(61)103/h49-60H,7-48H2,1-6H3,(H,85,104)(H,86,103)(H,87,106)(H,88,105)(H,89,108)(H,90,107)
InChIKeyNQLNUPIXFVLRAS-UHFFFAOYSA-N
XLogP16.65
TPSA306.60 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds42
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001489.96
LogP ≤ 516.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 6,13,20,27,34,41-hexaoctyl-2,6,9,13,16,20,23,27,30,34,37,41-dodecazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(42),4,7,11,14,18,21,25,28,32,35,39-dodecaene-3,10,17,24,31,38,43,44,45,46,47,48-dodecone with MolForge

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Related Compounds

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1-hexadecylpyrrole-2,5-dione
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CID 18730690
heptane;pyrrole-2,5-dione
CID 159979894
1-docosylpyrrole
CID 23344131

Frequently Asked Questions

What is the IUPAC name of 6,13,20,27,34,41-hexaoctyl-2,6,9,13,16,20,23,27,30,34,37,41-dodecazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(42),4,7,11,14,18,21,25,28,32,35,39-dodecaene-3,10,17,24,31,38,43,44,45,46,47,48-dodecone?
The IUPAC name of 6,13,20,27,34,41-hexaoctyl-2,6,9,13,16,20,23,27,30,34,37,41-dodecazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(42),4,7,11,14,18,21,25,28,32,35,39-dodecaene-3,10,17,24,31,38,43,44,45,46,47,48-dodecone (CID 132552058) is 6,13,20,27,34,41-hexaoctyl-2,6,9,13,16,20,23,27,30,34,37,41-dodecazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(42),4,7,11,14,18,21,25,28,32,35,39-dodecaene-3,10,17,24,31,38,43,44,45,46,47,48-dodecone.
What is the SMILES notation for 6,13,20,27,34,41-hexaoctyl-2,6,9,13,16,20,23,27,30,34,37,41-dodecazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(42),4,7,11,14,18,21,25,28,32,35,39-dodecaene-3,10,17,24,31,38,43,44,45,46,47,48-dodecone?
The canonical SMILES for 6,13,20,27,34,41-hexaoctyl-2,6,9,13,16,20,23,27,30,34,37,41-dodecazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(42),4,7,11,14,18,21,25,28,32,35,39-dodecaene-3,10,17,24,31,38,43,44,45,46,47,48-dodecone is CCCCCCCCn1cc2c(=O)c(c1)C(=O)Nc1cn(CCCCCCCC)cc(c1=O)C(=O)Nc1cn(CCCCCCCC)cc(c1=O)C(=O)Nc1cn(CCCCCCCC)cc(c1=O)C(=O)Nc1cn(CCCCCCCC)cc(c1=O)C(=O)Nc1cn(CCCCCCCC)cc(c1=O)C(=O)N2.
What is the InChIKey of 6,13,20,27,34,41-hexaoctyl-2,6,9,13,16,20,23,27,30,34,37,41-dodecazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(42),4,7,11,14,18,21,25,28,32,35,39-dodecaene-3,10,17,24,31,38,43,44,45,46,47,48-dodecone?
The InChIKey is NQLNUPIXFVLRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H120N12O12/c1-7-13-19-25-31-37-43-91-49-61-73(97)67(55-91)85-80(104)62-50-92(44-38-32-26-20-14-8-2)57-69(74(62)98)87-82(106)64-52-94(46-40-34-28-22-16-10-4)59-71(76(64)100)89-84(108)66-54-96(48-42-36-30-24-18-12-6)60-72(78(66)102)90-83(107)65-53-95(47-41-35-29-23-17-11-5)58-70(77(65)101)88-81(105)63-51-93(45-39-33-27-21-15-9-3)56-68(75(63)99)86-79(61)103/h49-60H,7-48H2,1-6H3,(H,85,104)(H,86,103)(H,87,106)(H,88,105)(H,89,108)(H,90,107).
What are the key properties of 6,13,20,27,34,41-hexaoctyl-2,6,9,13,16,20,23,27,30,34,37,41-dodecazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(42),4,7,11,14,18,21,25,28,32,35,39-dodecaene-3,10,17,24,31,38,43,44,45,46,47,48-dodecone?
6,13,20,27,34,41-hexaoctyl-2,6,9,13,16,20,23,27,30,34,37,41-dodecazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(42),4,7,11,14,18,21,25,28,32,35,39-dodecaene-3,10,17,24,31,38,43,44,45,46,47,48-dodecone has a molecular weight of 1489.96 g/mol, XLogP of 16.65, 42 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13,20,27,34,41-hexaoctyl-2,6,9,13,16,20,23,27,30,34,37,41-dodecazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(42),4,7,11,14,18,21,25,28,32,35,39-dodecaene-3,10,17,24,31,38,43,44,45,46,47,48-dodecone is sourced from PubChem (CID 132552058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).