bis(3,6,7,10,11-pentapentoxytriphenylen-2-yl) dodecanedioate

C98H142O14 — CID 100981961

IUPACbis(3,6,7,10,11-pentapentoxytriphenylen-2-yl) dodecanedioate
SMILESCCCCCOc1cc2c3cc(OCCCCC)c(OCCCCC)cc3c3cc(OC(=O)CCCCCCCCCCC(=O)Oc4cc5c6cc(OCCCCC)c(OCCCCC)cc6c6cc(OCCCCC)c(OCCCCC)cc6c5cc4OCCCCC)c(OCCCCC)cc3c2cc1OCCCCC
InChIInChI=1S/C98H142O14/c1-11-21-39-51-101-85-61-73-75-63-87(103-53-41-23-13-3)91(107-57-45-27-17-7)67-79(75)83-71-95(93(109-59-47-29-19-9)69-81(83)77(73)65-89(85)105-55-43-25-15-5)111-97(99)49-37-35-33-31-32-34-36-38-50-98(100)112-96-72-84-80-68-92(108-58-46-28-18-8)88(104-54-42-24-14-4)64-76(80)74-62-86(102-52-40-22-12-2)90(106-56-44-26-16-6)66-78(74)82(84)70-94(96)110-60-48-30-20-10/h61-72H,11-60H2,1-10H3
InChIKeyKSSYINNOPGKROH-UHFFFAOYSA-N
MW1544.20 g/mol
LogP28.71
Rot. Bonds63

About bis(3,6,7,10,11-pentapentoxytriphenylen-2-yl) dodecanedioate

bis(3,6,7,10,11-pentapentoxytriphenylen-2-yl) dodecanedioate (PubChem CID 100981961) has the molecular formula C98H142O14 and a molecular weight of 1544.20 g/mol. Its IUPAC name is bis(3,6,7,10,11-pentapentoxytriphenylen-2-yl) dodecanedioate.

Molecular Properties

Compound Namebis(3,6,7,10,11-pentapentoxytriphenylen-2-yl) dodecanedioate
PubChem CID100981961
Molecular FormulaC98H142O14
Molecular Weight1544.20 g/mol
Exact Mass1543.04
IUPAC Namebis(3,6,7,10,11-pentapentoxytriphenylen-2-yl) dodecanedioate
SMILESCCCCCOc1cc2c3cc(OCCCCC)c(OCCCCC)cc3c3cc(OC(=O)CCCCCCCCCCC(=O)Oc4cc5c6cc(OCCCCC)c(OCCCCC)cc6c6cc(OCCCCC)c(OCCCCC)cc6c5cc4OCCCCC)c(OCCCCC)cc3c2cc1OCCCCC
InChIInChI=1S/C98H142O14/c1-11-21-39-51-101-85-61-73-75-63-87(103-53-41-23-13-3)91(107-57-45-27-17-7)67-79(75)83-71-95(93(109-59-47-29-19-9)69-81(83)77(73)65-89(85)105-55-43-25-15-5)111-97(99)49-37-35-33-31-32-34-36-38-50-98(100)112-96-72-84-80-68-92(108-58-46-28-18-8)88(104-54-42-24-14-4)64-76(80)74-62-86(102-52-40-22-12-2)90(106-56-44-26-16-6)66-78(74)82(84)70-94(96)110-60-48-30-20-10/h61-72H,11-60H2,1-10H3
InChIKeyKSSYINNOPGKROH-UHFFFAOYSA-N
XLogP28.71
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds63
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001544.20
LogP ≤ 528.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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'}

Analyze bis(3,6,7,10,11-pentapentoxytriphenylen-2-yl) dodecanedioate with MolForge

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Related Compounds

[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
(3,6,7,10,11-pentaheptoxytriphenylen-2-yl) undec-10-ynoate
CID 102409386
[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-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
(3,6,7,10,11-pentapentoxytriphenylen-2-yl) 4-(9H-fluoren-9-yl)butanoate
CID 101153563
(2-decanoyloxy-4-nonoxyphenyl) decanoate
CID 140675613

Frequently Asked Questions

What is the IUPAC name of bis(3,6,7,10,11-pentapentoxytriphenylen-2-yl) dodecanedioate?
The IUPAC name of bis(3,6,7,10,11-pentapentoxytriphenylen-2-yl) dodecanedioate (CID 100981961) is bis(3,6,7,10,11-pentapentoxytriphenylen-2-yl) dodecanedioate.
What is the SMILES notation for bis(3,6,7,10,11-pentapentoxytriphenylen-2-yl) dodecanedioate?
The canonical SMILES for bis(3,6,7,10,11-pentapentoxytriphenylen-2-yl) dodecanedioate is CCCCCOc1cc2c3cc(OCCCCC)c(OCCCCC)cc3c3cc(OC(=O)CCCCCCCCCCC(=O)Oc4cc5c6cc(OCCCCC)c(OCCCCC)cc6c6cc(OCCCCC)c(OCCCCC)cc6c5cc4OCCCCC)c(OCCCCC)cc3c2cc1OCCCCC.
What is the InChIKey of bis(3,6,7,10,11-pentapentoxytriphenylen-2-yl) dodecanedioate?
The InChIKey is KSSYINNOPGKROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H142O14/c1-11-21-39-51-101-85-61-73-75-63-87(103-53-41-23-13-3)91(107-57-45-27-17-7)67-79(75)83-71-95(93(109-59-47-29-19-9)69-81(83)77(73)65-89(85)105-55-43-25-15-5)111-97(99)49-37-35-33-31-32-34-36-38-50-98(100)112-96-72-84-80-68-92(108-58-46-28-18-8)88(104-54-42-24-14-4)64-76(80)74-62-86(102-52-40-22-12-2)90(106-56-44-26-16-6)66-78(74)82(84)70-94(96)110-60-48-30-20-10/h61-72H,11-60H2,1-10H3.
What are the key properties of bis(3,6,7,10,11-pentapentoxytriphenylen-2-yl) dodecanedioate?
bis(3,6,7,10,11-pentapentoxytriphenylen-2-yl) dodecanedioate has a molecular weight of 1544.20 g/mol, XLogP of 28.71, 63 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,6,7,10,11-pentapentoxytriphenylen-2-yl) dodecanedioate is sourced from PubChem (CID 100981961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).