6,7,20,21,34,35-hexaheptoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone

C84H114N6O12 — CID 11700990

IUPAC6,7,20,21,34,35-hexaheptoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone
SMILESCCCCCCCOc1cc2[nH]cc3c(=O)c(=O)c(c[nH]c4cc(OCCCCCCC)c(OCCCCCCC)cc4[nH]cc4c(=O)c(=O)c(c[nH]c5cc(OCCCCCCC)c(OCCCCCCC)cc5[nH]cc5c(=O)c(=O)c(c[nH]c2cc1OCCCCCCC)C=C5)C=C4)C=C3
InChIInChI=1S/C84H114N6O12/c1-7-13-19-25-31-43-97-73-49-67-68(50-74(73)98-44-32-26-20-14-8-2)86-56-62-39-40-64(82(94)80(62)92)58-88-71-53-77(101-47-35-29-23-17-11-5)78(102-48-36-30-24-18-12-6)54-72(71)90-60-66-42-41-65(83(95)84(66)96)59-89-70-52-76(100-46-34-28-22-16-10-4)75(99-45-33-27-21-15-9-3)51-69(70)87-57-63-38-37-61(55-85-67)79(91)81(63)93/h37-42,49-60,85-90H,7-36,43-48H2,1-6H3/b61-55-,62-56+,63-57-,64-58+,65-59+,66-60+
InChIKeyLTBQLZNKDWCIAR-DVWBOOPMSA-N
MW1399.87 g/mol
LogP19.57
Rot. Bonds42

About 6,7,20,21,34,35-hexaheptoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone

6,7,20,21,34,35-hexaheptoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone (PubChem CID 11700990) has the molecular formula C84H114N6O12 and a molecular weight of 1399.87 g/mol. Its IUPAC name is 6,7,20,21,34,35-hexaheptoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone.

Molecular Properties

Compound Name6,7,20,21,34,35-hexaheptoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone
PubChem CID11700990
Molecular FormulaC84H114N6O12
Molecular Weight1399.87 g/mol
Exact Mass1398.85
IUPAC Name6,7,20,21,34,35-hexaheptoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone
SMILESCCCCCCCOc1cc2[nH]cc3c(=O)c(=O)c(c[nH]c4cc(OCCCCCCC)c(OCCCCCCC)cc4[nH]cc4c(=O)c(=O)c(c[nH]c5cc(OCCCCCCC)c(OCCCCCCC)cc5[nH]cc5c(=O)c(=O)c(c[nH]c2cc1OCCCCCCC)C=C5)C=C4)C=C3
InChIInChI=1S/C84H114N6O12/c1-7-13-19-25-31-43-97-73-49-67-68(50-74(73)98-44-32-26-20-14-8-2)86-56-62-39-40-64(82(94)80(62)92)58-88-71-53-77(101-47-35-29-23-17-11-5)78(102-48-36-30-24-18-12-6)54-72(71)90-60-66-42-41-65(83(95)84(66)96)59-89-70-52-76(100-46-34-28-22-16-10-4)75(99-45-33-27-21-15-9-3)51-69(70)87-57-63-38-37-61(55-85-67)79(91)81(63)93/h37-42,49-60,85-90H,7-36,43-48H2,1-6H3/b61-55-,62-56+,63-57-,64-58+,65-59+,66-60+
InChIKeyLTBQLZNKDWCIAR-DVWBOOPMSA-N
XLogP19.57
TPSA252.54 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds42
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001399.87
LogP ≤ 519.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6,7,20,21,34,35-hexaheptoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone with MolForge

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Related Compounds

2,11,16,25,30,39-hexadeuterio-6,7,20,21,34,35-hexahexoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone
CID 11217148
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2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
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ethyl 6-dodecoxy-7-methyl-4-oxo-1H-quinoline-3-carboxylate
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1,2-dibromo-4,5-didecoxybenzene
CID 71339465
4,5-dioctoxybenzene-1,2-diamine;dihydrochloride
CID 71614381

Frequently Asked Questions

What is the IUPAC name of 6,7,20,21,34,35-hexaheptoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone?
The IUPAC name of 6,7,20,21,34,35-hexaheptoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone (CID 11700990) is 6,7,20,21,34,35-hexaheptoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone.
What is the SMILES notation for 6,7,20,21,34,35-hexaheptoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone?
The canonical SMILES for 6,7,20,21,34,35-hexaheptoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone is CCCCCCCOc1cc2[nH]cc3c(=O)c(=O)c(c[nH]c4cc(OCCCCCCC)c(OCCCCCCC)cc4[nH]cc4c(=O)c(=O)c(c[nH]c5cc(OCCCCCCC)c(OCCCCCCC)cc5[nH]cc5c(=O)c(=O)c(c[nH]c2cc1OCCCCCCC)C=C5)C=C4)C=C3.
What is the InChIKey of 6,7,20,21,34,35-hexaheptoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone?
The InChIKey is LTBQLZNKDWCIAR-DVWBOOPMSA-N. The full InChI is InChI=1S/C84H114N6O12/c1-7-13-19-25-31-43-97-73-49-67-68(50-74(73)98-44-32-26-20-14-8-2)86-56-62-39-40-64(82(94)80(62)92)58-88-71-53-77(101-47-35-29-23-17-11-5)78(102-48-36-30-24-18-12-6)54-72(71)90-60-66-42-41-65(83(95)84(66)96)59-89-70-52-76(100-46-34-28-22-16-10-4)75(99-45-33-27-21-15-9-3)51-69(70)87-57-63-38-37-61(55-85-67)79(91)81(63)93/h37-42,49-60,85-90H,7-36,43-48H2,1-6H3/b61-55-,62-56+,63-57-,64-58+,65-59+,66-60+.
What are the key properties of 6,7,20,21,34,35-hexaheptoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone?
6,7,20,21,34,35-hexaheptoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone has a molecular weight of 1399.87 g/mol, XLogP of 19.57, 42 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,20,21,34,35-hexaheptoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone is sourced from PubChem (CID 11700990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).