5,8,11,26,29,32-hexakis-decoxy-17,20-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25(34),26,28,30,32-heptadecaene-18,19-dicarbonitrile

C94H136N4O6 — CID 134876475

IUPAC5,8,11,26,29,32-hexakis-decoxy-17,20-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25(34),26,28,30,32-heptadecaene-18,19-dicarbonitrile
SMILESCCCCCCCCCCOc1ccc(OCCCCCCCCCC)c2c1cc(OCCCCCCCCCC)c1ccc3c4nc(C#N)c(C#N)nc4c4ccc5c(OCCCCCCCCCC)cc6c(OCCCCCCCCCC)ccc(OCCCCCCCCCC)c6c5c4c3c12
InChIInChI=1S/C94H136N4O6/c1-7-13-19-25-31-37-43-49-63-99-81-59-61-83(101-65-51-45-39-33-27-21-15-9-3)87-77(81)69-85(103-67-53-47-41-35-29-23-17-11-5)73-55-57-75-91(89(73)87)92-76(94-93(75)97-79(71-95)80(72-96)98-94)58-56-74-86(104-68-54-48-42-36-30-24-18-12-6)70-78-82(100-64-50-44-38-32-26-20-14-8-2)60-62-84(88(78)90(74)92)102-66-52-46-40-34-28-22-16-10-4/h55-62,69-70H,7-54,63-68H2,1-6H3
InChIKeyFLFGNEUWDFVXHY-UHFFFAOYSA-N
MW1418.14 g/mol
LogP29.41
Rot. Bonds60

About 5,8,11,26,29,32-hexakis-decoxy-17,20-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25(34),26,28,30,32-heptadecaene-18,19-dicarbonitrile

5,8,11,26,29,32-hexakis-decoxy-17,20-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25(34),26,28,30,32-heptadecaene-18,19-dicarbonitrile (PubChem CID 134876475) has the molecular formula C94H136N4O6 and a molecular weight of 1418.14 g/mol. Its IUPAC name is 5,8,11,26,29,32-hexakis-decoxy-17,20-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25(34),26,28,30,32-heptadecaene-18,19-dicarbonitrile.

Molecular Properties

Compound Name5,8,11,26,29,32-hexakis-decoxy-17,20-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25(34),26,28,30,32-heptadecaene-18,19-dicarbonitrile
PubChem CID134876475
Molecular FormulaC94H136N4O6
Molecular Weight1418.14 g/mol
Exact Mass1417.05
IUPAC Name5,8,11,26,29,32-hexakis-decoxy-17,20-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25(34),26,28,30,32-heptadecaene-18,19-dicarbonitrile
SMILESCCCCCCCCCCOc1ccc(OCCCCCCCCCC)c2c1cc(OCCCCCCCCCC)c1ccc3c4nc(C#N)c(C#N)nc4c4ccc5c(OCCCCCCCCCC)cc6c(OCCCCCCCCCC)ccc(OCCCCCCCCCC)c6c5c4c3c12
InChIInChI=1S/C94H136N4O6/c1-7-13-19-25-31-37-43-49-63-99-81-59-61-83(101-65-51-45-39-33-27-21-15-9-3)87-77(81)69-85(103-67-53-47-41-35-29-23-17-11-5)73-55-57-75-91(89(73)87)92-76(94-93(75)97-79(71-95)80(72-96)98-94)58-56-74-86(104-68-54-48-42-36-30-24-18-12-6)70-78-82(100-64-50-44-38-32-26-20-14-8-2)60-62-84(88(78)90(74)92)102-66-52-46-40-34-28-22-16-10-4/h55-62,69-70H,7-54,63-68H2,1-6H3
InChIKeyFLFGNEUWDFVXHY-UHFFFAOYSA-N
XLogP29.41
TPSA128.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds60
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001418.14
LogP ≤ 529.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5,8,11,26,29,32-hexakis-decoxy-17,20-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25(34),26,28,30,32-heptadecaene-18,19-dicarbonitrile with MolForge

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Related Compounds

18,19-didodecoxy-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-4,5,10,11-tetracarbonitrile
CID 132565096
1-dodecoxycoronene
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1,4,5,8-tetrahexoxyanthracene
CID 101142141
2,3,6,7,10,11-hexahexoxytriphenylene-1-carbonitrile
CID 100970420
6,7-didodecoxytriphenylene-2,11-dicarbonitrile
CID 101498904
1,2,6,7,10,11-hexadodecoxytriphenylene
CID 137441114
13,18-didodecoxy-7,24-diselena-6,8,23,25-tetrazaheptacyclo[15.11.0.02,14.03,11.05,9.020,28.022,26]octacosa-1(28),2,5,8,11,13,15,17,19,22,25-undecaene-4,10,21,27-tetrone
CID 10373572
2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene
CID 132991294
3-fluoro-4-nonoxybenzonitrile
CID 107670423
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
6,8,9,11-tetradodecoxyhexahelicene-1,4,13,16-tetrone
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Frequently Asked Questions

What is the IUPAC name of 5,8,11,26,29,32-hexakis-decoxy-17,20-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25(34),26,28,30,32-heptadecaene-18,19-dicarbonitrile?
The IUPAC name of 5,8,11,26,29,32-hexakis-decoxy-17,20-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25(34),26,28,30,32-heptadecaene-18,19-dicarbonitrile (CID 134876475) is 5,8,11,26,29,32-hexakis-decoxy-17,20-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25(34),26,28,30,32-heptadecaene-18,19-dicarbonitrile.
What is the SMILES notation for 5,8,11,26,29,32-hexakis-decoxy-17,20-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25(34),26,28,30,32-heptadecaene-18,19-dicarbonitrile?
The canonical SMILES for 5,8,11,26,29,32-hexakis-decoxy-17,20-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25(34),26,28,30,32-heptadecaene-18,19-dicarbonitrile is CCCCCCCCCCOc1ccc(OCCCCCCCCCC)c2c1cc(OCCCCCCCCCC)c1ccc3c4nc(C#N)c(C#N)nc4c4ccc5c(OCCCCCCCCCC)cc6c(OCCCCCCCCCC)ccc(OCCCCCCCCCC)c6c5c4c3c12.
What is the InChIKey of 5,8,11,26,29,32-hexakis-decoxy-17,20-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25(34),26,28,30,32-heptadecaene-18,19-dicarbonitrile?
The InChIKey is FLFGNEUWDFVXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H136N4O6/c1-7-13-19-25-31-37-43-49-63-99-81-59-61-83(101-65-51-45-39-33-27-21-15-9-3)87-77(81)69-85(103-67-53-47-41-35-29-23-17-11-5)73-55-57-75-91(89(73)87)92-76(94-93(75)97-79(71-95)80(72-96)98-94)58-56-74-86(104-68-54-48-42-36-30-24-18-12-6)70-78-82(100-64-50-44-38-32-26-20-14-8-2)60-62-84(88(78)90(74)92)102-66-52-46-40-34-28-22-16-10-4/h55-62,69-70H,7-54,63-68H2,1-6H3.
What are the key properties of 5,8,11,26,29,32-hexakis-decoxy-17,20-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25(34),26,28,30,32-heptadecaene-18,19-dicarbonitrile?
5,8,11,26,29,32-hexakis-decoxy-17,20-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25(34),26,28,30,32-heptadecaene-18,19-dicarbonitrile has a molecular weight of 1418.14 g/mol, XLogP of 29.41, 60 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,11,26,29,32-hexakis-decoxy-17,20-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25(34),26,28,30,32-heptadecaene-18,19-dicarbonitrile is sourced from PubChem (CID 134876475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).