[3,6,7,10,11-pentakis[[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate

C108H120O24 — CID 101414195

IUPAC[3,6,7,10,11-pentakis[[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate
SMILESO=C(Oc1cc2c3cc(OC(=O)c4ccc(OCCCCCCC5CO5)cc4)c(OC(=O)c4ccc(OCCCCCCC5CO5)cc4)cc3c3cc(OC(=O)c4ccc(OCCCCCCC5CO5)cc4)c(OC(=O)c4ccc(OCCCCCCC5CO5)cc4)cc3c2cc1OC(=O)c1ccc(OCCCCCCC2CO2)cc1)c1ccc(OCCCCCCC2CO2)cc1
InChIInChI=1S/C108H120O24/c109-103(73-31-43-79(44-32-73)115-55-19-7-1-13-25-85-67-121-85)127-97-61-91-92(62-98(97)128-104(110)74-33-45-80(46-34-74)116-56-20-8-2-14-26-86-68-122-86)94-64-100(130-106(112)76-37-49-82(50-38-76)118-58-22-10-4-16-28-88-70-124-88)102(132-108(114)78-41-53-84(54-42-78)120-60-24-12-6-18-30-90-72-126-90)66-96(94)95-65-101(131-107(113)77-39-51-83(52-40-77)119-59-23-11-5-17-29-89-71-125-89)99(63-93(91)95)129-105(111)75-35-47-81(48-36-75)117-57-21-9-3-15-27-87-69-123-87/h31-54,61-66,85-90H,1-30,55-60,67-72H2
InChIKeySFFHTNHRRXWDHY-UHFFFAOYSA-N
MW1802.12 g/mol
LogP22.83
Rot. Bonds60

About [3,6,7,10,11-pentakis[[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate

[3,6,7,10,11-pentakis[[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate (PubChem CID 101414195) has the molecular formula C108H120O24 and a molecular weight of 1802.12 g/mol. Its IUPAC name is [3,6,7,10,11-pentakis[[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate.

Molecular Properties

Compound Name[3,6,7,10,11-pentakis[[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate
PubChem CID101414195
Molecular FormulaC108H120O24
Molecular Weight1802.12 g/mol
Exact Mass1800.82
IUPAC Name[3,6,7,10,11-pentakis[[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate
SMILESO=C(Oc1cc2c3cc(OC(=O)c4ccc(OCCCCCCC5CO5)cc4)c(OC(=O)c4ccc(OCCCCCCC5CO5)cc4)cc3c3cc(OC(=O)c4ccc(OCCCCCCC5CO5)cc4)c(OC(=O)c4ccc(OCCCCCCC5CO5)cc4)cc3c2cc1OC(=O)c1ccc(OCCCCCCC2CO2)cc1)c1ccc(OCCCCCCC2CO2)cc1
InChIInChI=1S/C108H120O24/c109-103(73-31-43-79(44-32-73)115-55-19-7-1-13-25-85-67-121-85)127-97-61-91-92(62-98(97)128-104(110)74-33-45-80(46-34-74)116-56-20-8-2-14-26-86-68-122-86)94-64-100(130-106(112)76-37-49-82(50-38-76)118-58-22-10-4-16-28-88-70-124-88)102(132-108(114)78-41-53-84(54-42-78)120-60-24-12-6-18-30-90-72-126-90)66-96(94)95-65-101(131-107(113)77-39-51-83(52-40-77)119-59-23-11-5-17-29-89-71-125-89)99(63-93(91)95)129-105(111)75-35-47-81(48-36-75)117-57-21-9-3-15-27-87-69-123-87/h31-54,61-66,85-90H,1-30,55-60,67-72H2
InChIKeySFFHTNHRRXWDHY-UHFFFAOYSA-N
XLogP22.83
TPSA288.36 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds60
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001802.12
LogP ≤ 522.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [3,6,7,10,11-pentakis[[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate with MolForge

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Related Compounds

[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 101068364
[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[3-(oxiran-2-yl)propoxy]benzoate
CID 58090323
[9-methyl-7-[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate
CID 59318843
[4-(trifluoromethoxy)phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 59318850
4-(oxiran-2-yl)butyl 2,5-bis[(4-butoxybenzoyl)oxy]benzoate
CID 58895340
[9-methyl-7-[4-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 58776340
[7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate
CID 58586939
2-[6-[4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]phenyl]phenoxy]hexyl]oxirane
CID 87427426
benzyl 2,5-bis[[4-[3-(oxiran-2-yl)propoxy]benzoyl]oxy]benzoate
CID 58309147
[4-[2-(2-methyloxiran-2-yl)ethoxy]phenyl] 4-[3-(oxiran-2-yl)propoxy]benzoate
CID 58309047
[3,6,7,10,11-pentakis[[4-[6-(5-prop-2-enoyloxypentylsulfanyl)hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-(5-prop-2-enoyloxypentylsulfanyl)hexoxy]benzoate
CID 142704923
6-[4-(oxiran-2-ylmethoxy)benzoyl]oxyhexyl 4-(oxiran-2-ylmethoxy)benzoate
CID 102495906

Frequently Asked Questions

What is the IUPAC name of [3,6,7,10,11-pentakis[[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate?
The IUPAC name of [3,6,7,10,11-pentakis[[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate (CID 101414195) is [3,6,7,10,11-pentakis[[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate.
What is the SMILES notation for [3,6,7,10,11-pentakis[[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate?
The canonical SMILES for [3,6,7,10,11-pentakis[[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate is O=C(Oc1cc2c3cc(OC(=O)c4ccc(OCCCCCCC5CO5)cc4)c(OC(=O)c4ccc(OCCCCCCC5CO5)cc4)cc3c3cc(OC(=O)c4ccc(OCCCCCCC5CO5)cc4)c(OC(=O)c4ccc(OCCCCCCC5CO5)cc4)cc3c2cc1OC(=O)c1ccc(OCCCCCCC2CO2)cc1)c1ccc(OCCCCCCC2CO2)cc1.
What is the InChIKey of [3,6,7,10,11-pentakis[[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate?
The InChIKey is SFFHTNHRRXWDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H120O24/c109-103(73-31-43-79(44-32-73)115-55-19-7-1-13-25-85-67-121-85)127-97-61-91-92(62-98(97)128-104(110)74-33-45-80(46-34-74)116-56-20-8-2-14-26-86-68-122-86)94-64-100(130-106(112)76-37-49-82(50-38-76)118-58-22-10-4-16-28-88-70-124-88)102(132-108(114)78-41-53-84(54-42-78)120-60-24-12-6-18-30-90-72-126-90)66-96(94)95-65-101(131-107(113)77-39-51-83(52-40-77)119-59-23-11-5-17-29-89-71-125-89)99(63-93(91)95)129-105(111)75-35-47-81(48-36-75)117-57-21-9-3-15-27-87-69-123-87/h31-54,61-66,85-90H,1-30,55-60,67-72H2.
What are the key properties of [3,6,7,10,11-pentakis[[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate?
[3,6,7,10,11-pentakis[[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate has a molecular weight of 1802.12 g/mol, XLogP of 22.83, 60 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [3,6,7,10,11-pentakis[[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate is sourced from PubChem (CID 101414195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).