(3,6,7,10,11-pentaheptoxytriphenylen-2-yl) undec-10-ynoate

C64H98O7 — CID 102409386

IUPAC(3,6,7,10,11-pentaheptoxytriphenylen-2-yl) undec-10-ynoate
SMILESC#CCCCCCCCCC(=O)Oc1cc2c3cc(OCCCCCCC)c(OCCCCCCC)cc3c3cc(OCCCCCCC)c(OCCCCCCC)cc3c2cc1OCCCCCCC
InChIInChI=1S/C64H98O7/c1-7-13-19-25-26-27-28-34-40-64(65)71-63-51-57-55-49-61(69-44-38-32-23-17-11-5)59(67-42-36-30-21-15-9-3)47-53(55)52-46-58(66-41-35-29-20-14-8-2)60(68-43-37-31-22-16-10-4)48-54(52)56(57)50-62(63)70-45-39-33-24-18-12-6/h1,46-51H,8-45H2,2-6H3
InChIKeyFPFXDQXIQINTMB-UHFFFAOYSA-N
MW979.48 g/mol
LogP19.55
Rot. Bonds44

About (3,6,7,10,11-pentaheptoxytriphenylen-2-yl) undec-10-ynoate

(3,6,7,10,11-pentaheptoxytriphenylen-2-yl) undec-10-ynoate (PubChem CID 102409386) has the molecular formula C64H98O7 and a molecular weight of 979.48 g/mol. Its IUPAC name is (3,6,7,10,11-pentaheptoxytriphenylen-2-yl) undec-10-ynoate.

Molecular Properties

Compound Name(3,6,7,10,11-pentaheptoxytriphenylen-2-yl) undec-10-ynoate
PubChem CID102409386
Molecular FormulaC64H98O7
Molecular Weight979.48 g/mol
Exact Mass978.73
IUPAC Name(3,6,7,10,11-pentaheptoxytriphenylen-2-yl) undec-10-ynoate
SMILESC#CCCCCCCCCC(=O)Oc1cc2c3cc(OCCCCCCC)c(OCCCCCCC)cc3c3cc(OCCCCCCC)c(OCCCCCCC)cc3c2cc1OCCCCCCC
InChIInChI=1S/C64H98O7/c1-7-13-19-25-26-27-28-34-40-64(65)71-63-51-57-55-49-61(69-44-38-32-23-17-11-5)59(67-42-36-30-21-15-9-3)47-53(55)52-46-58(66-41-35-29-20-14-8-2)60(68-43-37-31-22-16-10-4)48-54(52)56(57)50-62(63)70-45-39-33-24-18-12-6/h1,46-51H,8-45H2,2-6H3
InChIKeyFPFXDQXIQINTMB-UHFFFAOYSA-N
XLogP19.55
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds44
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.48
LogP ≤ 519.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis(3,6,7,10,11-pentapentoxytriphenylen-2-yl) dodecanedioate
CID 100981961
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736
[4,10,11,17,18,23,24-hepta(octanoyloxy)-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaenyl] octanoate
CID 102166673
8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid
CID 101162406
[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
CID 102175118
ethyl 4-[7-(4-ethoxy-4-oxobutoxy)-3,6,10,11-tetrapentoxytriphenylen-2-yl]oxybutanoate
CID 86346201
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
(3,6,7,10,11-pentapentoxytriphenylen-2-yl) 4-(9H-fluoren-9-yl)butanoate
CID 101153563
(2-heptanoyloxy-4-heptoxyphenyl) heptanoate
CID 90024653

Frequently Asked Questions

What is the IUPAC name of (3,6,7,10,11-pentaheptoxytriphenylen-2-yl) undec-10-ynoate?
The IUPAC name of (3,6,7,10,11-pentaheptoxytriphenylen-2-yl) undec-10-ynoate (CID 102409386) is (3,6,7,10,11-pentaheptoxytriphenylen-2-yl) undec-10-ynoate.
What is the SMILES notation for (3,6,7,10,11-pentaheptoxytriphenylen-2-yl) undec-10-ynoate?
The canonical SMILES for (3,6,7,10,11-pentaheptoxytriphenylen-2-yl) undec-10-ynoate is C#CCCCCCCCCC(=O)Oc1cc2c3cc(OCCCCCCC)c(OCCCCCCC)cc3c3cc(OCCCCCCC)c(OCCCCCCC)cc3c2cc1OCCCCCCC.
What is the InChIKey of (3,6,7,10,11-pentaheptoxytriphenylen-2-yl) undec-10-ynoate?
The InChIKey is FPFXDQXIQINTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H98O7/c1-7-13-19-25-26-27-28-34-40-64(65)71-63-51-57-55-49-61(69-44-38-32-23-17-11-5)59(67-42-36-30-21-15-9-3)47-53(55)52-46-58(66-41-35-29-20-14-8-2)60(68-43-37-31-22-16-10-4)48-54(52)56(57)50-62(63)70-45-39-33-24-18-12-6/h1,46-51H,8-45H2,2-6H3.
What are the key properties of (3,6,7,10,11-pentaheptoxytriphenylen-2-yl) undec-10-ynoate?
(3,6,7,10,11-pentaheptoxytriphenylen-2-yl) undec-10-ynoate has a molecular weight of 979.48 g/mol, XLogP of 19.55, 44 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6,7,10,11-pentaheptoxytriphenylen-2-yl) undec-10-ynoate is sourced from PubChem (CID 102409386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).