38,38-dihydroxy-4,13,22,31-tetramethoxy-5,14,23,32-tetraoctoxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene

C68H90N8O10Si — CID 100983892

IUPAC38,38-dihydroxy-4,13,22,31-tetramethoxy-5,14,23,32-tetraoctoxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene
SMILESCCCCCCCCOc1cc2c(cc1OC)/C1=N/c3c4cc(OCCCCCCCC)c(OC)cc4c4n3[Si](O)(O)n3/c(c5cc(OC)c(OCCCCCCCC)cc5/c3=N/C3=N/C(=N\4)c4cc(OCCCCCCCC)c(OC)cc43)=N\C2=N1
InChIInChI=1S/C68H90N8O10Si/c1-9-13-17-21-25-29-33-83-57-39-47-45(37-53(57)79-5)61-69-63(47)73-65-49-41-55(81-7)59(85-35-31-27-23-19-15-11-3)43-51(49)68-72-62-46-38-54(80-6)58(84-34-30-26-22-18-14-10-2)40-48(46)64(70-62)74-66-50-42-56(82-8)60(86-36-32-28-24-20-16-12-4)44-52(50)67(71-61)76(66)87(77,78)75(65)68/h37-44,77-78H,9-36H2,1-8H3/b71-61-,71-67-,72-62-,72-68-,73-63-,73-65-,74-64-,74-66-
InChIKeyHJTIABGNNUJGFP-CONBQIIPSA-N
MW1207.60 g/mol
LogP14.35
Rot. Bonds36

About 38,38-dihydroxy-4,13,22,31-tetramethoxy-5,14,23,32-tetraoctoxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene

38,38-dihydroxy-4,13,22,31-tetramethoxy-5,14,23,32-tetraoctoxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene (PubChem CID 100983892) has the molecular formula C68H90N8O10Si and a molecular weight of 1207.60 g/mol. Its IUPAC name is 38,38-dihydroxy-4,13,22,31-tetramethoxy-5,14,23,32-tetraoctoxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene.

Molecular Properties

Compound Name38,38-dihydroxy-4,13,22,31-tetramethoxy-5,14,23,32-tetraoctoxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene
PubChem CID100983892
Molecular FormulaC68H90N8O10Si
Molecular Weight1207.60 g/mol
Exact Mass1206.65
IUPAC Name38,38-dihydroxy-4,13,22,31-tetramethoxy-5,14,23,32-tetraoctoxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene
SMILESCCCCCCCCOc1cc2c(cc1OC)/C1=N/c3c4cc(OCCCCCCCC)c(OC)cc4c4n3[Si](O)(O)n3/c(c5cc(OC)c(OCCCCCCCC)cc5/c3=N/C3=N/C(=N\4)c4cc(OCCCCCCCC)c(OC)cc43)=N\C2=N1
InChIInChI=1S/C68H90N8O10Si/c1-9-13-17-21-25-29-33-83-57-39-47-45(37-53(57)79-5)61-69-63(47)73-65-49-41-55(81-7)59(85-35-31-27-23-19-15-11-3)43-51(49)68-72-62-46-38-54(80-6)58(84-34-30-26-22-18-14-10-2)40-48(46)64(70-62)74-66-50-42-56(82-8)60(86-36-32-28-24-20-16-12-4)44-52(50)67(71-61)76(66)87(77,78)75(65)68/h37-44,77-78H,9-36H2,1-8H3/b71-61-,71-67-,72-62-,72-68-,73-63-,73-65-,74-64-,74-66-
InChIKeyHJTIABGNNUJGFP-CONBQIIPSA-N
XLogP14.35
TPSA198.32 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds36
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001207.60
LogP ≤ 514.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 38,38-dihydroxy-4,13,22,31-tetramethoxy-5,14,23,32-tetraoctoxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene with MolForge

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Related Compounds

38,38-dihydroxy-4,5,13,14,22,23,31,32-octaoctoxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene
CID 5043462
38,38-dihydroxy-4,13,22,31-tetra(tetradecoxy)-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene
CID 10510677
38,38-dichloro-4,13,23,32-tetraethoxy-5,14,22,31-tetraoctoxy-9,18,27,36,37,39,40,41-octaza-38-germadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene
CID 164686676
4,5,13,14,22,23,31,32-octabutoxy-38,38-dichloro-9,18,27,36,37,39,40,41-octaza-38-germadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene
CID 16687804
2,7-dimethoxy-3,6,10,11-tetrapentoxytriphenylene
CID 10054806
2,3,6,7-tetrakis-decoxy-11,12-dimethoxybenzo[b]triphenylene
CID 122383547
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
2,6,10-trimethoxy-3,7-dioctoxy-11-octyltriphenylene
CID 20661278
[dihydroxy-[3-(6,7,10,11-tetrabutoxy-3-methoxytriphenylen-2-yl)oxypropyl]silyl]oxy-dihydroxy-[3-(6,7,10,11-tetrabutoxy-3-methoxytriphenylen-2-yl)oxypropyl]silane
CID 11593392

Frequently Asked Questions

What is the IUPAC name of 38,38-dihydroxy-4,13,22,31-tetramethoxy-5,14,23,32-tetraoctoxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene?
The IUPAC name of 38,38-dihydroxy-4,13,22,31-tetramethoxy-5,14,23,32-tetraoctoxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene (CID 100983892) is 38,38-dihydroxy-4,13,22,31-tetramethoxy-5,14,23,32-tetraoctoxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene.
What is the SMILES notation for 38,38-dihydroxy-4,13,22,31-tetramethoxy-5,14,23,32-tetraoctoxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene?
The canonical SMILES for 38,38-dihydroxy-4,13,22,31-tetramethoxy-5,14,23,32-tetraoctoxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene is CCCCCCCCOc1cc2c(cc1OC)/C1=N/c3c4cc(OCCCCCCCC)c(OC)cc4c4n3[Si](O)(O)n3/c(c5cc(OC)c(OCCCCCCCC)cc5/c3=N/C3=N/C(=N\4)c4cc(OCCCCCCCC)c(OC)cc43)=N\C2=N1.
What is the InChIKey of 38,38-dihydroxy-4,13,22,31-tetramethoxy-5,14,23,32-tetraoctoxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene?
The InChIKey is HJTIABGNNUJGFP-CONBQIIPSA-N. The full InChI is InChI=1S/C68H90N8O10Si/c1-9-13-17-21-25-29-33-83-57-39-47-45(37-53(57)79-5)61-69-63(47)73-65-49-41-55(81-7)59(85-35-31-27-23-19-15-11-3)43-51(49)68-72-62-46-38-54(80-6)58(84-34-30-26-22-18-14-10-2)40-48(46)64(70-62)74-66-50-42-56(82-8)60(86-36-32-28-24-20-16-12-4)44-52(50)67(71-61)76(66)87(77,78)75(65)68/h37-44,77-78H,9-36H2,1-8H3/b71-61-,71-67-,72-62-,72-68-,73-63-,73-65-,74-64-,74-66-.
What are the key properties of 38,38-dihydroxy-4,13,22,31-tetramethoxy-5,14,23,32-tetraoctoxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene?
38,38-dihydroxy-4,13,22,31-tetramethoxy-5,14,23,32-tetraoctoxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene has a molecular weight of 1207.60 g/mol, XLogP of 14.35, 36 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 38,38-dihydroxy-4,13,22,31-tetramethoxy-5,14,23,32-tetraoctoxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene is sourced from PubChem (CID 100983892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).