triethoxy-[18-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyoctadecyl]silane

C67H112O9Si — CID 87448204

IUPACtriethoxy-[18-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyoctadecyl]silane
SMILESCCCCCOc1cc2c3cc(OCCCCC)c(OCCCCC)cc3c3cc(OCCCCCCCCCCCCCCCCCC[Si](OCC)(OCC)OCC)c(OCCCCC)cc3c2cc1OCCCCC
InChIInChI=1S/C67H112O9Si/c1-9-17-36-43-68-62-50-56-57-51-63(69-44-37-18-10-2)65(71-46-39-20-12-4)53-59(57)61-55-67(66(72-47-40-21-13-5)54-60(61)58(56)52-64(62)70-45-38-19-11-3)73-48-41-34-32-30-28-26-24-22-23-25-27-29-31-33-35-42-49-77(74-14-6,75-15-7)76-16-8/h50-55H,9-49H2,1-8H3
InChIKeyBZXMWOHFZJZJEA-UHFFFAOYSA-N
MW1089.71 g/mol
LogP20.66
Rot. Bonds51

About triethoxy-[18-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyoctadecyl]silane

triethoxy-[18-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyoctadecyl]silane (PubChem CID 87448204) has the molecular formula C67H112O9Si and a molecular weight of 1089.71 g/mol. Its IUPAC name is triethoxy-[18-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyoctadecyl]silane.

Molecular Properties

Compound Nametriethoxy-[18-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyoctadecyl]silane
PubChem CID87448204
Molecular FormulaC67H112O9Si
Molecular Weight1089.71 g/mol
Exact Mass1088.81
IUPAC Nametriethoxy-[18-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyoctadecyl]silane
SMILESCCCCCOc1cc2c3cc(OCCCCC)c(OCCCCC)cc3c3cc(OCCCCCCCCCCCCCCCCCC[Si](OCC)(OCC)OCC)c(OCCCCC)cc3c2cc1OCCCCC
InChIInChI=1S/C67H112O9Si/c1-9-17-36-43-68-62-50-56-57-51-63(69-44-37-18-10-2)65(71-46-39-20-12-4)53-59(57)61-55-67(66(72-47-40-21-13-5)54-60(61)58(56)52-64(62)70-45-38-19-11-3)73-48-41-34-32-30-28-26-24-22-23-25-27-29-31-33-35-42-49-77(74-14-6,75-15-7)76-16-8/h50-55H,9-49H2,1-8H3
InChIKeyBZXMWOHFZJZJEA-UHFFFAOYSA-N
XLogP20.66
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds51
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.71
LogP ≤ 520.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
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
dodecyl(triethoxy)silane;tridecane
CID 174970002
triethoxy(henicosyl)silane
CID 141362894
triethoxy(nonyl)silane;triethoxy(octyl)silane
CID 175508301
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
silane;triethoxy(tetradecyl)silane
CID 161365398
triethoxy(nonyl)silane;hydrofluoride
CID 161088856
2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene
CID 132991294
triethoxy(pentyl)silane;hydrofluoride
CID 174582602

Frequently Asked Questions

What is the IUPAC name of triethoxy-[18-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyoctadecyl]silane?
The IUPAC name of triethoxy-[18-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyoctadecyl]silane (CID 87448204) is triethoxy-[18-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyoctadecyl]silane.
What is the SMILES notation for triethoxy-[18-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyoctadecyl]silane?
The canonical SMILES for triethoxy-[18-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyoctadecyl]silane is CCCCCOc1cc2c3cc(OCCCCC)c(OCCCCC)cc3c3cc(OCCCCCCCCCCCCCCCCCC[Si](OCC)(OCC)OCC)c(OCCCCC)cc3c2cc1OCCCCC.
What is the InChIKey of triethoxy-[18-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyoctadecyl]silane?
The InChIKey is BZXMWOHFZJZJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H112O9Si/c1-9-17-36-43-68-62-50-56-57-51-63(69-44-37-18-10-2)65(71-46-39-20-12-4)53-59(57)61-55-67(66(72-47-40-21-13-5)54-60(61)58(56)52-64(62)70-45-38-19-11-3)73-48-41-34-32-30-28-26-24-22-23-25-27-29-31-33-35-42-49-77(74-14-6,75-15-7)76-16-8/h50-55H,9-49H2,1-8H3.
What are the key properties of triethoxy-[18-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyoctadecyl]silane?
triethoxy-[18-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyoctadecyl]silane has a molecular weight of 1089.71 g/mol, XLogP of 20.66, 51 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for triethoxy-[18-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyoctadecyl]silane is sourced from PubChem (CID 87448204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).