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

C146H174F8O10 — CID 126501927

IUPACdiethyl 2,5-bis[6-[4-[4-[9-(1,1-difluorooctyl)-9-(2,2-difluorooctyl)-7-[4-(4-octoxyphenyl)phenyl]fluoren-2-yl]phenyl]phenoxy]hexoxy]benzene-1,4-dicarboxylate
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(CC(F)(F)CCCCCC)(C(F)(F)CCCCCCC)c3cc(-c5ccc(-c6ccc(OCCCCCCOc7cc(C(=O)OCC)c(OCCCCCCOc8ccc(-c9ccc(-c%10ccc%11c(c%10)C(CC(F)(F)CCCCCC)(C(F)(F)CCCCCCC)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/C146H174F8O10/c1-9-17-23-29-33-43-93-159-123-77-65-111(66-78-123)107-49-57-115(58-50-107)119-73-85-127-129-87-75-121(101-135(129)143(133(127)99-119,105-141(147,148)89-39-27-21-13-5)145(151,152)91-41-31-25-19-11-3)117-61-53-109(54-62-117)113-69-81-125(82-70-113)161-95-45-35-37-47-97-163-137-103-132(140(156)158-16-8)138(104-131(137)139(155)157-15-7)164-98-48-38-36-46-96-162-126-83-71-114(72-84-126)110-55-63-118(64-56-110)122-76-88-130-128-86-74-120(116-59-51-108(52-60-116)112-67-79-124(80-68-112)160-94-44-34-30-24-18-10-2)100-134(128)144(136(130)102-122,106-142(149,150)90-40-28-22-14-6)146(153,154)92-42-32-26-20-12-4/h49-88,99-104H,9-48,89-98,105-106H2,1-8H3
InChIKeyVVCVRLOBUSUBMT-UHFFFAOYSA-N
MW2240.97 g/mol
LogP43.41
Rot. Bonds74

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

diethyl 2,5-bis[6-[4-[4-[9-(1,1-difluorooctyl)-9-(2,2-difluorooctyl)-7-[4-(4-octoxyphenyl)phenyl]fluoren-2-yl]phenyl]phenoxy]hexoxy]benzene-1,4-dicarboxylate (PubChem CID 126501927) has the molecular formula C146H174F8O10 and a molecular weight of 2240.97 g/mol. Its IUPAC name is diethyl 2,5-bis[6-[4-[4-[9-(1,1-difluorooctyl)-9-(2,2-difluorooctyl)-7-[4-(4-octoxyphenyl)phenyl]fluoren-2-yl]phenyl]phenoxy]hexoxy]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,5-bis[6-[4-[4-[9-(1,1-difluorooctyl)-9-(2,2-difluorooctyl)-7-[4-(4-octoxyphenyl)phenyl]fluoren-2-yl]phenyl]phenoxy]hexoxy]benzene-1,4-dicarboxylate
PubChem CID126501927
Molecular FormulaC146H174F8O10
Molecular Weight2240.97 g/mol
Exact Mass2239.30
IUPAC Namediethyl 2,5-bis[6-[4-[4-[9-(1,1-difluorooctyl)-9-(2,2-difluorooctyl)-7-[4-(4-octoxyphenyl)phenyl]fluoren-2-yl]phenyl]phenoxy]hexoxy]benzene-1,4-dicarboxylate
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(CC(F)(F)CCCCCC)(C(F)(F)CCCCCCC)c3cc(-c5ccc(-c6ccc(OCCCCCCOc7cc(C(=O)OCC)c(OCCCCCCOc8ccc(-c9ccc(-c%10ccc%11c(c%10)C(CC(F)(F)CCCCCC)(C(F)(F)CCCCCCC)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/C146H174F8O10/c1-9-17-23-29-33-43-93-159-123-77-65-111(66-78-123)107-49-57-115(58-50-107)119-73-85-127-129-87-75-121(101-135(129)143(133(127)99-119,105-141(147,148)89-39-27-21-13-5)145(151,152)91-41-31-25-19-11-3)117-61-53-109(54-62-117)113-69-81-125(82-70-113)161-95-45-35-37-47-97-163-137-103-132(140(156)158-16-8)138(104-131(137)139(155)157-15-7)164-98-48-38-36-46-96-162-126-83-71-114(72-84-126)110-55-63-118(64-56-110)122-76-88-130-128-86-74-120(116-59-51-108(52-60-116)112-67-79-124(80-68-112)160-94-44-34-30-24-18-10-2)100-134(128)144(136(130)102-122,106-142(149,150)90-40-28-22-14-6)146(153,154)92-42-32-26-20-12-4/h49-88,99-104H,9-48,89-98,105-106H2,1-8H3
InChIKeyVVCVRLOBUSUBMT-UHFFFAOYSA-N
XLogP43.41
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds74
Heavy Atoms164
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002240.97
LogP ≤ 543.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze diethyl 2,5-bis[6-[4-[4-[9-(1,1-difluorooctyl)-9-(2,2-difluorooctyl)-7-[4-(4-octoxyphenyl)phenyl]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-[9-(1,1-difluorooctyl)-9-(2,2-difluorooctyl)-7-[4-(4-octoxyphenyl)phenyl]fluoren-2-yl]phenyl]phenoxy]hexoxy]benzene-1,4-dicarboxylate?
The IUPAC name of diethyl 2,5-bis[6-[4-[4-[9-(1,1-difluorooctyl)-9-(2,2-difluorooctyl)-7-[4-(4-octoxyphenyl)phenyl]fluoren-2-yl]phenyl]phenoxy]hexoxy]benzene-1,4-dicarboxylate (CID 126501927) is diethyl 2,5-bis[6-[4-[4-[9-(1,1-difluorooctyl)-9-(2,2-difluorooctyl)-7-[4-(4-octoxyphenyl)phenyl]fluoren-2-yl]phenyl]phenoxy]hexoxy]benzene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2,5-bis[6-[4-[4-[9-(1,1-difluorooctyl)-9-(2,2-difluorooctyl)-7-[4-(4-octoxyphenyl)phenyl]fluoren-2-yl]phenyl]phenoxy]hexoxy]benzene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2,5-bis[6-[4-[4-[9-(1,1-difluorooctyl)-9-(2,2-difluorooctyl)-7-[4-(4-octoxyphenyl)phenyl]fluoren-2-yl]phenyl]phenoxy]hexoxy]benzene-1,4-dicarboxylate is CCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(CC(F)(F)CCCCCC)(C(F)(F)CCCCCCC)c3cc(-c5ccc(-c6ccc(OCCCCCCOc7cc(C(=O)OCC)c(OCCCCCCOc8ccc(-c9ccc(-c%10ccc%11c(c%10)C(CC(F)(F)CCCCCC)(C(F)(F)CCCCCCC)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-[9-(1,1-difluorooctyl)-9-(2,2-difluorooctyl)-7-[4-(4-octoxyphenyl)phenyl]fluoren-2-yl]phenyl]phenoxy]hexoxy]benzene-1,4-dicarboxylate?
The InChIKey is VVCVRLOBUSUBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C146H174F8O10/c1-9-17-23-29-33-43-93-159-123-77-65-111(66-78-123)107-49-57-115(58-50-107)119-73-85-127-129-87-75-121(101-135(129)143(133(127)99-119,105-141(147,148)89-39-27-21-13-5)145(151,152)91-41-31-25-19-11-3)117-61-53-109(54-62-117)113-69-81-125(82-70-113)161-95-45-35-37-47-97-163-137-103-132(140(156)158-16-8)138(104-131(137)139(155)157-15-7)164-98-48-38-36-46-96-162-126-83-71-114(72-84-126)110-55-63-118(64-56-110)122-76-88-130-128-86-74-120(116-59-51-108(52-60-116)112-67-79-124(80-68-112)160-94-44-34-30-24-18-10-2)100-134(128)144(136(130)102-122,106-142(149,150)90-40-28-22-14-6)146(153,154)92-42-32-26-20-12-4/h49-88,99-104H,9-48,89-98,105-106H2,1-8H3.
What are the key properties of diethyl 2,5-bis[6-[4-[4-[9-(1,1-difluorooctyl)-9-(2,2-difluorooctyl)-7-[4-(4-octoxyphenyl)phenyl]fluoren-2-yl]phenyl]phenoxy]hexoxy]benzene-1,4-dicarboxylate?
diethyl 2,5-bis[6-[4-[4-[9-(1,1-difluorooctyl)-9-(2,2-difluorooctyl)-7-[4-(4-octoxyphenyl)phenyl]fluoren-2-yl]phenyl]phenoxy]hexoxy]benzene-1,4-dicarboxylate has a molecular weight of 2240.97 g/mol, XLogP of 43.41, 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-[9-(1,1-difluorooctyl)-9-(2,2-difluorooctyl)-7-[4-(4-octoxyphenyl)phenyl]fluoren-2-yl]phenyl]phenoxy]hexoxy]benzene-1,4-dicarboxylate is sourced from PubChem (CID 126501927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).