[3,6,7,10,11-pentakis[(2,3,5,6-tetrafluoro-4-hexoxybenzoyl)oxy]triphenylen-2-yl] 2,3,5,6-tetrafluoro-4-hexoxybenzoate

C96H84F24O18 — CID 59683764

IUPAC[3,6,7,10,11-pentakis[(2,3,5,6-tetrafluoro-4-hexoxybenzoyl)oxy]triphenylen-2-yl] 2,3,5,6-tetrafluoro-4-hexoxybenzoate
SMILESCCCCCCOc1c(F)c(F)c(C(=O)Oc2cc3c4cc(OC(=O)c5c(F)c(F)c(OCCCCCC)c(F)c5F)c(OC(=O)c5c(F)c(F)c(OCCCCCC)c(F)c5F)cc4c4cc(OC(=O)c5c(F)c(F)c(OCCCCCC)c(F)c5F)c(OC(=O)c5c(F)c(F)c(OCCCCCC)c(F)c5F)cc4c3cc2OC(=O)c2c(F)c(F)c(OCCCCCC)c(F)c2F)c(F)c1F
InChIInChI=1S/C96H84F24O18/c1-7-13-19-25-31-127-85-73(109)61(97)55(62(98)74(85)110)91(121)133-49-37-43-44(38-50(49)134-92(122)56-63(99)75(111)86(76(112)64(56)100)128-32-26-20-14-8-2)46-40-52(136-94(124)58-67(103)79(115)88(80(116)68(58)104)130-34-28-22-16-10-4)54(138-96(126)60-71(107)83(119)90(84(120)72(60)108)132-36-30-24-18-12-6)42-48(46)47-41-53(137-95(125)59-69(105)81(117)89(82(118)70(59)106)131-35-29-23-17-11-5)51(39-45(43)47)135-93(123)57-65(101)77(113)87(78(114)66(57)102)129-33-27-21-15-9-3/h37-42H,7-36H2,1-6H3
InChIKeyTXHUYNHJWYVEMC-UHFFFAOYSA-N
MW1981.66 g/mol
LogP27.55
Rot. Bonds48

About [3,6,7,10,11-pentakis[(2,3,5,6-tetrafluoro-4-hexoxybenzoyl)oxy]triphenylen-2-yl] 2,3,5,6-tetrafluoro-4-hexoxybenzoate

[3,6,7,10,11-pentakis[(2,3,5,6-tetrafluoro-4-hexoxybenzoyl)oxy]triphenylen-2-yl] 2,3,5,6-tetrafluoro-4-hexoxybenzoate (PubChem CID 59683764) has the molecular formula C96H84F24O18 and a molecular weight of 1981.66 g/mol. Its IUPAC name is [3,6,7,10,11-pentakis[(2,3,5,6-tetrafluoro-4-hexoxybenzoyl)oxy]triphenylen-2-yl] 2,3,5,6-tetrafluoro-4-hexoxybenzoate.

Molecular Properties

Compound Name[3,6,7,10,11-pentakis[(2,3,5,6-tetrafluoro-4-hexoxybenzoyl)oxy]triphenylen-2-yl] 2,3,5,6-tetrafluoro-4-hexoxybenzoate
PubChem CID59683764
Molecular FormulaC96H84F24O18
Molecular Weight1981.66 g/mol
Exact Mass1980.53
IUPAC Name[3,6,7,10,11-pentakis[(2,3,5,6-tetrafluoro-4-hexoxybenzoyl)oxy]triphenylen-2-yl] 2,3,5,6-tetrafluoro-4-hexoxybenzoate
SMILESCCCCCCOc1c(F)c(F)c(C(=O)Oc2cc3c4cc(OC(=O)c5c(F)c(F)c(OCCCCCC)c(F)c5F)c(OC(=O)c5c(F)c(F)c(OCCCCCC)c(F)c5F)cc4c4cc(OC(=O)c5c(F)c(F)c(OCCCCCC)c(F)c5F)c(OC(=O)c5c(F)c(F)c(OCCCCCC)c(F)c5F)cc4c3cc2OC(=O)c2c(F)c(F)c(OCCCCCC)c(F)c2F)c(F)c1F
InChIInChI=1S/C96H84F24O18/c1-7-13-19-25-31-127-85-73(109)61(97)55(62(98)74(85)110)91(121)133-49-37-43-44(38-50(49)134-92(122)56-63(99)75(111)86(76(112)64(56)100)128-32-26-20-14-8-2)46-40-52(136-94(124)58-67(103)79(115)88(80(116)68(58)104)130-34-28-22-16-10-4)54(138-96(126)60-71(107)83(119)90(84(120)72(60)108)132-36-30-24-18-12-6)42-48(46)47-41-53(137-95(125)59-69(105)81(117)89(82(118)70(59)106)131-35-29-23-17-11-5)51(39-45(43)47)135-93(123)57-65(101)77(113)87(78(114)66(57)102)129-33-27-21-15-9-3/h37-42H,7-36H2,1-6H3
InChIKeyTXHUYNHJWYVEMC-UHFFFAOYSA-N
XLogP27.55
TPSA213.18 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds48
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001981.66
LogP ≤ 527.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,3,5,6-tetrafluoro-4-octoxybenzoic acid
CID 14793573
(3,4,5-trioctoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate
CID 102156209
(3,4,5-tris-decoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate
CID 102156210
4-butoxy-2,3,5,6-tetrafluorobenzoic acid
CID 4771143
bis(3,6,7,10,11-pentapentoxytriphenylen-2-yl) dodecanedioate
CID 100981961
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
2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonic acid
CID 58030913
1,2,4,5-tetrafluoro-3-hexoxy-6-iodobenzene
CID 102045487
6,11,20,25,34,39-hexakis-decoxy-5,7,10,12,19,21,24,26,33,35,38,40-dodecafluorotridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39,41-henicosaene
CID 101373436
triheptyl 3,7,10-tripentoxytriphenylene-2,6,11-tricarboxylate
CID 101016396
sodium 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 87465307

Frequently Asked Questions

What is the IUPAC name of [3,6,7,10,11-pentakis[(2,3,5,6-tetrafluoro-4-hexoxybenzoyl)oxy]triphenylen-2-yl] 2,3,5,6-tetrafluoro-4-hexoxybenzoate?
The IUPAC name of [3,6,7,10,11-pentakis[(2,3,5,6-tetrafluoro-4-hexoxybenzoyl)oxy]triphenylen-2-yl] 2,3,5,6-tetrafluoro-4-hexoxybenzoate (CID 59683764) is [3,6,7,10,11-pentakis[(2,3,5,6-tetrafluoro-4-hexoxybenzoyl)oxy]triphenylen-2-yl] 2,3,5,6-tetrafluoro-4-hexoxybenzoate.
What is the SMILES notation for [3,6,7,10,11-pentakis[(2,3,5,6-tetrafluoro-4-hexoxybenzoyl)oxy]triphenylen-2-yl] 2,3,5,6-tetrafluoro-4-hexoxybenzoate?
The canonical SMILES for [3,6,7,10,11-pentakis[(2,3,5,6-tetrafluoro-4-hexoxybenzoyl)oxy]triphenylen-2-yl] 2,3,5,6-tetrafluoro-4-hexoxybenzoate is CCCCCCOc1c(F)c(F)c(C(=O)Oc2cc3c4cc(OC(=O)c5c(F)c(F)c(OCCCCCC)c(F)c5F)c(OC(=O)c5c(F)c(F)c(OCCCCCC)c(F)c5F)cc4c4cc(OC(=O)c5c(F)c(F)c(OCCCCCC)c(F)c5F)c(OC(=O)c5c(F)c(F)c(OCCCCCC)c(F)c5F)cc4c3cc2OC(=O)c2c(F)c(F)c(OCCCCCC)c(F)c2F)c(F)c1F.
What is the InChIKey of [3,6,7,10,11-pentakis[(2,3,5,6-tetrafluoro-4-hexoxybenzoyl)oxy]triphenylen-2-yl] 2,3,5,6-tetrafluoro-4-hexoxybenzoate?
The InChIKey is TXHUYNHJWYVEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H84F24O18/c1-7-13-19-25-31-127-85-73(109)61(97)55(62(98)74(85)110)91(121)133-49-37-43-44(38-50(49)134-92(122)56-63(99)75(111)86(76(112)64(56)100)128-32-26-20-14-8-2)46-40-52(136-94(124)58-67(103)79(115)88(80(116)68(58)104)130-34-28-22-16-10-4)54(138-96(126)60-71(107)83(119)90(84(120)72(60)108)132-36-30-24-18-12-6)42-48(46)47-41-53(137-95(125)59-69(105)81(117)89(82(118)70(59)106)131-35-29-23-17-11-5)51(39-45(43)47)135-93(123)57-65(101)77(113)87(78(114)66(57)102)129-33-27-21-15-9-3/h37-42H,7-36H2,1-6H3.
What are the key properties of [3,6,7,10,11-pentakis[(2,3,5,6-tetrafluoro-4-hexoxybenzoyl)oxy]triphenylen-2-yl] 2,3,5,6-tetrafluoro-4-hexoxybenzoate?
[3,6,7,10,11-pentakis[(2,3,5,6-tetrafluoro-4-hexoxybenzoyl)oxy]triphenylen-2-yl] 2,3,5,6-tetrafluoro-4-hexoxybenzoate has a molecular weight of 1981.66 g/mol, XLogP of 27.55, 48 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [3,6,7,10,11-pentakis[(2,3,5,6-tetrafluoro-4-hexoxybenzoyl)oxy]triphenylen-2-yl] 2,3,5,6-tetrafluoro-4-hexoxybenzoate is sourced from PubChem (CID 59683764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).