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

C170H208F8N2O14 — CID 126501929

IUPACbis[10-(2,5-dioxopyrrol-1-yl)decyl] 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)OCCCCCCCCCCN8C(=O)C=CC8=O)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)OCCCCCCCCCCN7C(=O)C=CC7=O)cc6)cc5)ccc3-4)cc2)cc1
InChIInChI=1S/C170H208F8N2O14/c1-7-13-19-25-39-53-111-187-143-89-77-131(78-90-143)127-61-69-135(70-62-127)139-85-97-147-149-99-87-141(121-155(149)167(153(147)119-139,125-165(171,172)105-47-23-17-11-5)169(175,176)107-49-35-21-15-9-3)137-73-65-129(66-74-137)133-81-93-145(94-82-133)189-113-55-43-45-57-115-191-157-123-152(164(186)194-118-60-42-34-30-28-32-38-52-110-180-161(183)103-104-162(180)184)158(124-151(157)163(185)193-117-59-41-33-29-27-31-37-51-109-179-159(181)101-102-160(179)182)192-116-58-46-44-56-114-190-146-95-83-134(84-96-146)130-67-75-138(76-68-130)142-88-100-150-148-98-86-140(136-71-63-128(64-72-136)132-79-91-144(92-80-132)188-112-54-40-26-20-14-8-2)120-154(148)168(156(150)122-142,126-166(173,174)106-48-24-18-12-6)170(177,178)108-50-36-22-16-10-4/h61-104,119-124H,7-60,105-118,125-126H2,1-6H3
InChIKeyIRGPZDNJWUIRAL-UHFFFAOYSA-N
MW2655.52 g/mol
LogP47.46
Rot. Bonds94

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

bis[10-(2,5-dioxopyrrol-1-yl)decyl] 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 126501929) has the molecular formula C170H208F8N2O14 and a molecular weight of 2655.52 g/mol. Its IUPAC name is bis[10-(2,5-dioxopyrrol-1-yl)decyl] 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 Namebis[10-(2,5-dioxopyrrol-1-yl)decyl] 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 CID126501929
Molecular FormulaC170H208F8N2O14
Molecular Weight2655.52 g/mol
Exact Mass2653.55
IUPAC Namebis[10-(2,5-dioxopyrrol-1-yl)decyl] 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)OCCCCCCCCCCN8C(=O)C=CC8=O)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)OCCCCCCCCCCN7C(=O)C=CC7=O)cc6)cc5)ccc3-4)cc2)cc1
InChIInChI=1S/C170H208F8N2O14/c1-7-13-19-25-39-53-111-187-143-89-77-131(78-90-143)127-61-69-135(70-62-127)139-85-97-147-149-99-87-141(121-155(149)167(153(147)119-139,125-165(171,172)105-47-23-17-11-5)169(175,176)107-49-35-21-15-9-3)137-73-65-129(66-74-137)133-81-93-145(94-82-133)189-113-55-43-45-57-115-191-157-123-152(164(186)194-118-60-42-34-30-28-32-38-52-110-180-161(183)103-104-162(180)184)158(124-151(157)163(185)193-117-59-41-33-29-27-31-37-51-109-179-159(181)101-102-160(179)182)192-116-58-46-44-56-114-190-146-95-83-134(84-96-146)130-67-75-138(76-68-130)142-88-100-150-148-98-86-140(136-71-63-128(64-72-136)132-79-91-144(92-80-132)188-112-54-40-26-20-14-8-2)120-154(148)168(156(150)122-142,126-166(173,174)106-48-24-18-12-6)170(177,178)108-50-36-22-16-10-4/h61-104,119-124H,7-60,105-118,125-126H2,1-6H3
InChIKeyIRGPZDNJWUIRAL-UHFFFAOYSA-N
XLogP47.46
TPSA182.74 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds94
Heavy Atoms194
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002655.52
LogP ≤ 547.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_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-[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 bis[10-(2,5-dioxopyrrol-1-yl)decyl] 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 bis[10-(2,5-dioxopyrrol-1-yl)decyl] 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 126501929) is bis[10-(2,5-dioxopyrrol-1-yl)decyl] 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 bis[10-(2,5-dioxopyrrol-1-yl)decyl] 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 bis[10-(2,5-dioxopyrrol-1-yl)decyl] 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)OCCCCCCCCCCN8C(=O)C=CC8=O)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)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-[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 IRGPZDNJWUIRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C170H208F8N2O14/c1-7-13-19-25-39-53-111-187-143-89-77-131(78-90-143)127-61-69-135(70-62-127)139-85-97-147-149-99-87-141(121-155(149)167(153(147)119-139,125-165(171,172)105-47-23-17-11-5)169(175,176)107-49-35-21-15-9-3)137-73-65-129(66-74-137)133-81-93-145(94-82-133)189-113-55-43-45-57-115-191-157-123-152(164(186)194-118-60-42-34-30-28-32-38-52-110-180-161(183)103-104-162(180)184)158(124-151(157)163(185)193-117-59-41-33-29-27-31-37-51-109-179-159(181)101-102-160(179)182)192-116-58-46-44-56-114-190-146-95-83-134(84-96-146)130-67-75-138(76-68-130)142-88-100-150-148-98-86-140(136-71-63-128(64-72-136)132-79-91-144(92-80-132)188-112-54-40-26-20-14-8-2)120-154(148)168(156(150)122-142,126-166(173,174)106-48-24-18-12-6)170(177,178)108-50-36-22-16-10-4/h61-104,119-124H,7-60,105-118,125-126H2,1-6H3.
What are the key properties of bis[10-(2,5-dioxopyrrol-1-yl)decyl] 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?
bis[10-(2,5-dioxopyrrol-1-yl)decyl] 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 2655.52 g/mol, XLogP of 47.46, 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-[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 126501929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).