diethyl 2,5-bis[6-[4-[4-[7-[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluorooctyl)fluoren-2-yl]phenyl]phenoxy]hexoxy]benzene-1,4-dicarboxylate

C146H166F16O10 — CID 118465096

IUPACdiethyl 2,5-bis[6-[4-[4-[7-[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluorooctyl)fluoren-2-yl]phenyl]phenoxy]hexoxy]benzene-1,4-dicarboxylate
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(C(F)(F)C(F)(F)CCCCCC)(C(F)(F)C(F)(F)CCCCCC)c3cc(-c5ccc(-c6ccc(OCCCCCCOc7cc(C(=O)OCC)c(OCCCCCCOc8ccc(-c9ccc(-c%10ccc%11c(c%10)C(C(F)(F)C(F)(F)CCCCCC)(C(F)(F)C(F)(F)CCCCCC)c%10cc(-c%12ccc(-c%13ccc(OCCCCCCCC)cc%13)cc%12)ccc%10-%11)cc9)cc8)cc7C(=O)OCC)cc6)cc5)ccc3-4)cc2)cc1
InChIInChI=1S/C146H166F16O10/c1-9-17-23-29-31-41-91-167-119-75-63-107(64-76-119)103-47-55-111(56-48-103)115-71-83-123-125-85-73-117(99-131(125)141(129(123)97-115,143(155,156)137(147,148)87-37-25-19-11-3)144(157,158)138(149,150)88-38-26-20-12-4)113-59-51-105(52-60-113)109-67-79-121(80-68-109)169-93-43-33-35-45-95-171-133-101-128(136(164)166-16-8)134(102-127(133)135(163)165-15-7)172-96-46-36-34-44-94-170-122-81-69-110(70-82-122)106-53-61-114(62-54-106)118-74-86-126-124-84-72-116(112-57-49-104(50-58-112)108-65-77-120(78-66-108)168-92-42-32-30-24-18-10-2)98-130(124)142(132(126)100-118,145(159,160)139(151,152)89-39-27-21-13-5)146(161,162)140(153,154)90-40-28-22-14-6/h47-86,97-102H,9-46,87-96H2,1-8H3
InChIKeyUNLAQLASXBPBNE-UHFFFAOYSA-N
MW2384.89 g/mol
LogP44.39
Rot. Bonds74

About diethyl 2,5-bis[6-[4-[4-[7-[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluorooctyl)fluoren-2-yl]phenyl]phenoxy]hexoxy]benzene-1,4-dicarboxylate

diethyl 2,5-bis[6-[4-[4-[7-[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluorooctyl)fluoren-2-yl]phenyl]phenoxy]hexoxy]benzene-1,4-dicarboxylate (PubChem CID 118465096) has the molecular formula C146H166F16O10 and a molecular weight of 2384.89 g/mol. Its IUPAC name is diethyl 2,5-bis[6-[4-[4-[7-[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluorooctyl)fluoren-2-yl]phenyl]phenoxy]hexoxy]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,5-bis[6-[4-[4-[7-[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluorooctyl)fluoren-2-yl]phenyl]phenoxy]hexoxy]benzene-1,4-dicarboxylate
PubChem CID118465096
Molecular FormulaC146H166F16O10
Molecular Weight2384.89 g/mol
Exact Mass2383.22
IUPAC Namediethyl 2,5-bis[6-[4-[4-[7-[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluorooctyl)fluoren-2-yl]phenyl]phenoxy]hexoxy]benzene-1,4-dicarboxylate
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(C(F)(F)C(F)(F)CCCCCC)(C(F)(F)C(F)(F)CCCCCC)c3cc(-c5ccc(-c6ccc(OCCCCCCOc7cc(C(=O)OCC)c(OCCCCCCOc8ccc(-c9ccc(-c%10ccc%11c(c%10)C(C(F)(F)C(F)(F)CCCCCC)(C(F)(F)C(F)(F)CCCCCC)c%10cc(-c%12ccc(-c%13ccc(OCCCCCCCC)cc%13)cc%12)ccc%10-%11)cc9)cc8)cc7C(=O)OCC)cc6)cc5)ccc3-4)cc2)cc1
InChIInChI=1S/C146H166F16O10/c1-9-17-23-29-31-41-91-167-119-75-63-107(64-76-119)103-47-55-111(56-48-103)115-71-83-123-125-85-73-117(99-131(125)141(129(123)97-115,143(155,156)137(147,148)87-37-25-19-11-3)144(157,158)138(149,150)88-38-26-20-12-4)113-59-51-105(52-60-113)109-67-79-121(80-68-109)169-93-43-33-35-45-95-171-133-101-128(136(164)166-16-8)134(102-127(133)135(163)165-15-7)172-96-46-36-34-44-94-170-122-81-69-110(70-82-122)106-53-61-114(62-54-106)118-74-86-126-124-84-72-116(112-57-49-104(50-58-112)108-65-77-120(78-66-108)168-92-42-32-30-24-18-10-2)98-130(124)142(132(126)100-118,145(159,160)139(151,152)89-39-27-21-13-5)146(161,162)140(153,154)90-40-28-22-14-6/h47-86,97-102H,9-46,87-96H2,1-8H3
InChIKeyUNLAQLASXBPBNE-UHFFFAOYSA-N
XLogP44.39
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds74
Heavy Atoms172
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002384.89
LogP ≤ 544.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze diethyl 2,5-bis[6-[4-[4-[7-[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluorooctyl)fluoren-2-yl]phenyl]phenoxy]hexoxy]benzene-1,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,5-bis[6-[4-[4-[7-[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluorooctyl)fluoren-2-yl]phenyl]phenoxy]hexoxy]benzene-1,4-dicarboxylate?
The IUPAC name of diethyl 2,5-bis[6-[4-[4-[7-[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluorooctyl)fluoren-2-yl]phenyl]phenoxy]hexoxy]benzene-1,4-dicarboxylate (CID 118465096) is diethyl 2,5-bis[6-[4-[4-[7-[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluorooctyl)fluoren-2-yl]phenyl]phenoxy]hexoxy]benzene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2,5-bis[6-[4-[4-[7-[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluorooctyl)fluoren-2-yl]phenyl]phenoxy]hexoxy]benzene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2,5-bis[6-[4-[4-[7-[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluorooctyl)fluoren-2-yl]phenyl]phenoxy]hexoxy]benzene-1,4-dicarboxylate is CCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(C(F)(F)C(F)(F)CCCCCC)(C(F)(F)C(F)(F)CCCCCC)c3cc(-c5ccc(-c6ccc(OCCCCCCOc7cc(C(=O)OCC)c(OCCCCCCOc8ccc(-c9ccc(-c%10ccc%11c(c%10)C(C(F)(F)C(F)(F)CCCCCC)(C(F)(F)C(F)(F)CCCCCC)c%10cc(-c%12ccc(-c%13ccc(OCCCCCCCC)cc%13)cc%12)ccc%10-%11)cc9)cc8)cc7C(=O)OCC)cc6)cc5)ccc3-4)cc2)cc1.
What is the InChIKey of diethyl 2,5-bis[6-[4-[4-[7-[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluorooctyl)fluoren-2-yl]phenyl]phenoxy]hexoxy]benzene-1,4-dicarboxylate?
The InChIKey is UNLAQLASXBPBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C146H166F16O10/c1-9-17-23-29-31-41-91-167-119-75-63-107(64-76-119)103-47-55-111(56-48-103)115-71-83-123-125-85-73-117(99-131(125)141(129(123)97-115,143(155,156)137(147,148)87-37-25-19-11-3)144(157,158)138(149,150)88-38-26-20-12-4)113-59-51-105(52-60-113)109-67-79-121(80-68-109)169-93-43-33-35-45-95-171-133-101-128(136(164)166-16-8)134(102-127(133)135(163)165-15-7)172-96-46-36-34-44-94-170-122-81-69-110(70-82-122)106-53-61-114(62-54-106)118-74-86-126-124-84-72-116(112-57-49-104(50-58-112)108-65-77-120(78-66-108)168-92-42-32-30-24-18-10-2)98-130(124)142(132(126)100-118,145(159,160)139(151,152)89-39-27-21-13-5)146(161,162)140(153,154)90-40-28-22-14-6/h47-86,97-102H,9-46,87-96H2,1-8H3.
What are the key properties of diethyl 2,5-bis[6-[4-[4-[7-[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluorooctyl)fluoren-2-yl]phenyl]phenoxy]hexoxy]benzene-1,4-dicarboxylate?
diethyl 2,5-bis[6-[4-[4-[7-[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluorooctyl)fluoren-2-yl]phenyl]phenoxy]hexoxy]benzene-1,4-dicarboxylate has a molecular weight of 2384.89 g/mol, XLogP of 44.39, 74 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,5-bis[6-[4-[4-[7-[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluorooctyl)fluoren-2-yl]phenyl]phenoxy]hexoxy]benzene-1,4-dicarboxylate is sourced from PubChem (CID 118465096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).