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

C96H146N8O10Si — CID 5043462

IUPAC38,38-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
SMILESCCCCCCCCOc1cc2c(cc1OCCCCCCCC)/C1=N/c3c4cc(OCCCCCCCC)c(OCCCCCCCC)cc4c4n3[Si](O)(O)n3/c(c5cc(OCCCCCCCC)c(OCCCCCCCC)cc5/c3=N/C3=N/C(=N\4)c4cc(OCCCCCCCC)c(OCCCCCCCC)cc43)=N\C2=N1
InChIInChI=1S/C96H146N8O10Si/c1-9-17-25-33-41-49-57-107-81-65-73-74(66-82(81)108-58-50-42-34-26-18-10-2)90-97-89(73)99-93-77-69-85(111-61-53-45-37-29-21-13-5)86(112-62-54-46-38-30-22-14-6)70-78(77)95-101-91-75-67-83(109-59-51-43-35-27-19-11-3)84(110-60-52-44-36-28-20-12-4)68-76(75)92(98-91)102-96-80-72-88(114-64-56-48-40-32-24-16-8)87(113-63-55-47-39-31-23-15-7)71-79(80)94(100-90)104(96)115(105,106)103(93)95/h65-72,105-106H,9-64H2,1-8H3/b99-89-,99-93-,100-90-,100-94-,101-91-,101-95-,102-92-,102-96-
InChIKeyBTLCKOZABRTZQK-BAMABFNNSA-N
MW1600.36 g/mol
LogP25.27
Rot. Bonds64

About 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

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 (PubChem CID 5043462) has the molecular formula C96H146N8O10Si and a molecular weight of 1600.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name38,38-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
PubChem CID5043462
Molecular FormulaC96H146N8O10Si
Molecular Weight1600.36 g/mol
Exact Mass1599.09
IUPAC Name38,38-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
SMILESCCCCCCCCOc1cc2c(cc1OCCCCCCCC)/C1=N/c3c4cc(OCCCCCCCC)c(OCCCCCCCC)cc4c4n3[Si](O)(O)n3/c(c5cc(OCCCCCCCC)c(OCCCCCCCC)cc5/c3=N/C3=N/C(=N\4)c4cc(OCCCCCCCC)c(OCCCCCCCC)cc43)=N\C2=N1
InChIInChI=1S/C96H146N8O10Si/c1-9-17-25-33-41-49-57-107-81-65-73-74(66-82(81)108-58-50-42-34-26-18-10-2)90-97-89(73)99-93-77-69-85(111-61-53-45-37-29-21-13-5)86(112-62-54-46-38-30-22-14-6)70-78(77)95-101-91-75-67-83(109-59-51-43-35-27-19-11-3)84(110-60-52-44-36-28-20-12-4)68-76(75)92(98-91)102-96-80-72-88(114-64-56-48-40-32-24-16-8)87(113-63-55-47-39-31-23-15-7)71-79(80)94(100-90)104(96)115(105,106)103(93)95/h65-72,105-106H,9-64H2,1-8H3/b99-89-,99-93-,100-90-,100-94-,101-91-,101-95-,102-92-,102-96-
InChIKeyBTLCKOZABRTZQK-BAMABFNNSA-N
XLogP25.27
TPSA198.32 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds64
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001600.36
LogP ≤ 525.27
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-4,5,13,14,22,23,31,32-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 with MolForge

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Related Compounds

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
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-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
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene
CID 133083329
3,6,7,10-tetrapentoxytriphenylene-2,11-diol
CID 10031566
2-(5-bromopentoxy)-3,6,7,10,11-pentahexoxytriphenylene
CID 102400325

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCOc1cc2c(cc1OCCCCCCCC)/C1=N/c3c4cc(OCCCCCCCC)c(OCCCCCCCC)cc4c4n3[Si](O)(O)n3/c(c5cc(OCCCCCCCC)c(OCCCCCCCC)cc5/c3=N/C3=N/C(=N\4)c4cc(OCCCCCCCC)c(OCCCCCCCC)cc43)=N\C2=N1.
What is the InChIKey of 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?
The InChIKey is BTLCKOZABRTZQK-BAMABFNNSA-N. The full InChI is InChI=1S/C96H146N8O10Si/c1-9-17-25-33-41-49-57-107-81-65-73-74(66-82(81)108-58-50-42-34-26-18-10-2)90-97-89(73)99-93-77-69-85(111-61-53-45-37-29-21-13-5)86(112-62-54-46-38-30-22-14-6)70-78(77)95-101-91-75-67-83(109-59-51-43-35-27-19-11-3)84(110-60-52-44-36-28-20-12-4)68-76(75)92(98-91)102-96-80-72-88(114-64-56-48-40-32-24-16-8)87(113-63-55-47-39-31-23-15-7)71-79(80)94(100-90)104(96)115(105,106)103(93)95/h65-72,105-106H,9-64H2,1-8H3/b99-89-,99-93-,100-90-,100-94-,101-91-,101-95-,102-92-,102-96-.
What are the key properties of 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?
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 has a molecular weight of 1600.36 g/mol, XLogP of 25.27, 64 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5043462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).