bis[10-(2,5-dioxopyrrol-1-yl)decyl] 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

C170H200F16N2O14 — CID 118464999

IUPACbis[10-(2,5-dioxopyrrol-1-yl)decyl] 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)OCCCCCCCCCCN8C(=O)C=CC8=O)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)OCCCCCCCCCCN7C(=O)C=CC7=O)cc6)cc5)ccc3-4)cc2)cc1
InChIInChI=1S/C170H200F16N2O14/c1-7-13-19-25-37-51-109-195-139-87-75-127(76-88-139)123-59-67-131(68-60-123)135-83-95-143-145-97-85-137(119-151(145)165(149(143)117-135,167(179,180)161(171,172)103-45-21-15-9-3)168(181,182)162(173,174)104-46-22-16-10-4)133-71-63-125(64-72-133)129-79-91-141(92-80-129)197-111-53-41-43-55-113-199-153-121-148(160(194)202-116-58-40-34-30-28-32-36-50-108-188-157(191)101-102-158(188)192)154(122-147(153)159(193)201-115-57-39-33-29-27-31-35-49-107-187-155(189)99-100-156(187)190)200-114-56-44-42-54-112-198-142-93-81-130(82-94-142)126-65-73-134(74-66-126)138-86-98-146-144-96-84-136(132-69-61-124(62-70-132)128-77-89-140(90-78-128)196-110-52-38-26-20-14-8-2)118-150(144)166(152(146)120-138,169(183,184)163(175,176)105-47-23-17-11-5)170(185,186)164(177,178)106-48-24-18-12-6/h59-102,117-122H,7-58,103-116H2,1-6H3
InChIKeyOWOOLYGEDZUOSJ-UHFFFAOYSA-N
MW2799.44 g/mol
LogP48.44
Rot. Bonds94

About bis[10-(2,5-dioxopyrrol-1-yl)decyl] 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

bis[10-(2,5-dioxopyrrol-1-yl)decyl] 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 118464999) has the molecular formula C170H200F16N2O14 and a molecular weight of 2799.44 g/mol. Its IUPAC name is bis[10-(2,5-dioxopyrrol-1-yl)decyl] 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 Namebis[10-(2,5-dioxopyrrol-1-yl)decyl] 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 CID118464999
Molecular FormulaC170H200F16N2O14
Molecular Weight2799.44 g/mol
Exact Mass2797.47
IUPAC Namebis[10-(2,5-dioxopyrrol-1-yl)decyl] 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)OCCCCCCCCCCN8C(=O)C=CC8=O)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)OCCCCCCCCCCN7C(=O)C=CC7=O)cc6)cc5)ccc3-4)cc2)cc1
InChIInChI=1S/C170H200F16N2O14/c1-7-13-19-25-37-51-109-195-139-87-75-127(76-88-139)123-59-67-131(68-60-123)135-83-95-143-145-97-85-137(119-151(145)165(149(143)117-135,167(179,180)161(171,172)103-45-21-15-9-3)168(181,182)162(173,174)104-46-22-16-10-4)133-71-63-125(64-72-133)129-79-91-141(92-80-129)197-111-53-41-43-55-113-199-153-121-148(160(194)202-116-58-40-34-30-28-32-36-50-108-188-157(191)101-102-158(188)192)154(122-147(153)159(193)201-115-57-39-33-29-27-31-35-49-107-187-155(189)99-100-156(187)190)200-114-56-44-42-54-112-198-142-93-81-130(82-94-142)126-65-73-134(74-66-126)138-86-98-146-144-96-84-136(132-69-61-124(62-70-132)128-77-89-140(90-78-128)196-110-52-38-26-20-14-8-2)118-150(144)166(152(146)120-138,169(183,184)163(175,176)105-47-23-17-11-5)170(185,186)164(177,178)106-48-24-18-12-6/h59-102,117-122H,7-58,103-116H2,1-6H3
InChIKeyOWOOLYGEDZUOSJ-UHFFFAOYSA-N
XLogP48.44
TPSA182.74 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds94
Heavy Atoms202
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002799.44
LogP ≤ 548.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze bis[10-(2,5-dioxopyrrol-1-yl)decyl] 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 bis[10-(2,5-dioxopyrrol-1-yl)decyl] 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 bis[10-(2,5-dioxopyrrol-1-yl)decyl] 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 118464999) is bis[10-(2,5-dioxopyrrol-1-yl)decyl] 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 bis[10-(2,5-dioxopyrrol-1-yl)decyl] 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 bis[10-(2,5-dioxopyrrol-1-yl)decyl] 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)OCCCCCCCCCCN8C(=O)C=CC8=O)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)OCCCCCCCCCCN7C(=O)C=CC7=O)cc6)cc5)ccc3-4)cc2)cc1.
What is the InChIKey of bis[10-(2,5-dioxopyrrol-1-yl)decyl] 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 OWOOLYGEDZUOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C170H200F16N2O14/c1-7-13-19-25-37-51-109-195-139-87-75-127(76-88-139)123-59-67-131(68-60-123)135-83-95-143-145-97-85-137(119-151(145)165(149(143)117-135,167(179,180)161(171,172)103-45-21-15-9-3)168(181,182)162(173,174)104-46-22-16-10-4)133-71-63-125(64-72-133)129-79-91-141(92-80-129)197-111-53-41-43-55-113-199-153-121-148(160(194)202-116-58-40-34-30-28-32-36-50-108-188-157(191)101-102-158(188)192)154(122-147(153)159(193)201-115-57-39-33-29-27-31-35-49-107-187-155(189)99-100-156(187)190)200-114-56-44-42-54-112-198-142-93-81-130(82-94-142)126-65-73-134(74-66-126)138-86-98-146-144-96-84-136(132-69-61-124(62-70-132)128-77-89-140(90-78-128)196-110-52-38-26-20-14-8-2)118-150(144)166(152(146)120-138,169(183,184)163(175,176)105-47-23-17-11-5)170(185,186)164(177,178)106-48-24-18-12-6/h59-102,117-122H,7-58,103-116H2,1-6H3.
What are the key properties of bis[10-(2,5-dioxopyrrol-1-yl)decyl] 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?
bis[10-(2,5-dioxopyrrol-1-yl)decyl] 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 2799.44 g/mol, XLogP of 48.44, 94 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[10-(2,5-dioxopyrrol-1-yl)decyl] 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 118464999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).