1-O-[10-(2,5-dioxopyrrol-1-yl)decyl] 4-O-[11-(2,5-dioxopyrrol-1-yl)undecyl] 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

C171H210F8N2O14 — CID 126501898

IUPAC1-O-[10-(2,5-dioxopyrrol-1-yl)decyl] 4-O-[11-(2,5-dioxopyrrol-1-yl)undecyl] 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)OCCCCCCCCCCCN7C(=O)C=CC7=O)cc6)cc5)ccc3-4)cc2)cc1
InChIInChI=1S/C171H210F8N2O14/c1-7-13-19-25-40-54-112-188-144-90-78-132(79-91-144)128-62-70-136(71-63-128)140-86-98-148-150-100-88-142(122-156(150)168(154(148)120-140,126-166(172,173)106-48-23-17-11-5)170(176,177)108-50-36-21-15-9-3)138-74-66-130(67-75-138)134-82-94-146(95-83-134)190-114-56-44-46-58-116-192-158-125-153(165(187)195-119-61-43-35-31-29-33-39-53-111-181-162(184)104-105-163(181)185)159(124-152(158)164(186)194-118-60-42-34-30-27-28-32-38-52-110-180-160(182)102-103-161(180)183)193-117-59-47-45-57-115-191-147-96-84-135(85-97-147)131-68-76-139(77-69-131)143-89-101-151-149-99-87-141(137-72-64-129(65-73-137)133-80-92-145(93-81-133)189-113-55-41-26-20-14-8-2)121-155(149)169(157(151)123-143,127-167(174,175)107-49-24-18-12-6)171(178,179)109-51-37-22-16-10-4/h62-105,120-125H,7-61,106-119,126-127H2,1-6H3
InChIKeyLDLVWCAQQDDNIC-UHFFFAOYSA-N
MW2669.54 g/mol
LogP47.85
Rot. Bonds95

About 1-O-[10-(2,5-dioxopyrrol-1-yl)decyl] 4-O-[11-(2,5-dioxopyrrol-1-yl)undecyl] 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

1-O-[10-(2,5-dioxopyrrol-1-yl)decyl] 4-O-[11-(2,5-dioxopyrrol-1-yl)undecyl] 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 126501898) has the molecular formula C171H210F8N2O14 and a molecular weight of 2669.54 g/mol. Its IUPAC name is 1-O-[10-(2,5-dioxopyrrol-1-yl)decyl] 4-O-[11-(2,5-dioxopyrrol-1-yl)undecyl] 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 Name1-O-[10-(2,5-dioxopyrrol-1-yl)decyl] 4-O-[11-(2,5-dioxopyrrol-1-yl)undecyl] 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 CID126501898
Molecular FormulaC171H210F8N2O14
Molecular Weight2669.54 g/mol
Exact Mass2667.57
IUPAC Name1-O-[10-(2,5-dioxopyrrol-1-yl)decyl] 4-O-[11-(2,5-dioxopyrrol-1-yl)undecyl] 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)OCCCCCCCCCCCN7C(=O)C=CC7=O)cc6)cc5)ccc3-4)cc2)cc1
InChIInChI=1S/C171H210F8N2O14/c1-7-13-19-25-40-54-112-188-144-90-78-132(79-91-144)128-62-70-136(71-63-128)140-86-98-148-150-100-88-142(122-156(150)168(154(148)120-140,126-166(172,173)106-48-23-17-11-5)170(176,177)108-50-36-21-15-9-3)138-74-66-130(67-75-138)134-82-94-146(95-83-134)190-114-56-44-46-58-116-192-158-125-153(165(187)195-119-61-43-35-31-29-33-39-53-111-181-162(184)104-105-163(181)185)159(124-152(158)164(186)194-118-60-42-34-30-27-28-32-38-52-110-180-160(182)102-103-161(180)183)193-117-59-47-45-57-115-191-147-96-84-135(85-97-147)131-68-76-139(77-69-131)143-89-101-151-149-99-87-141(137-72-64-129(65-73-137)133-80-92-145(93-81-133)189-113-55-41-26-20-14-8-2)121-155(149)169(157(151)123-143,127-167(174,175)107-49-24-18-12-6)171(178,179)109-51-37-22-16-10-4/h62-105,120-125H,7-61,106-119,126-127H2,1-6H3
InChIKeyLDLVWCAQQDDNIC-UHFFFAOYSA-N
XLogP47.85
TPSA182.74 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds95
Heavy Atoms195
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002669.54
LogP ≤ 547.85
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 1-O-[10-(2,5-dioxopyrrol-1-yl)decyl] 4-O-[11-(2,5-dioxopyrrol-1-yl)undecyl] 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 1-O-[10-(2,5-dioxopyrrol-1-yl)decyl] 4-O-[11-(2,5-dioxopyrrol-1-yl)undecyl] 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 1-O-[10-(2,5-dioxopyrrol-1-yl)decyl] 4-O-[11-(2,5-dioxopyrrol-1-yl)undecyl] 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 126501898) is 1-O-[10-(2,5-dioxopyrrol-1-yl)decyl] 4-O-[11-(2,5-dioxopyrrol-1-yl)undecyl] 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 1-O-[10-(2,5-dioxopyrrol-1-yl)decyl] 4-O-[11-(2,5-dioxopyrrol-1-yl)undecyl] 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 1-O-[10-(2,5-dioxopyrrol-1-yl)decyl] 4-O-[11-(2,5-dioxopyrrol-1-yl)undecyl] 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)OCCCCCCCCCCCN7C(=O)C=CC7=O)cc6)cc5)ccc3-4)cc2)cc1.
What is the InChIKey of 1-O-[10-(2,5-dioxopyrrol-1-yl)decyl] 4-O-[11-(2,5-dioxopyrrol-1-yl)undecyl] 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 LDLVWCAQQDDNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C171H210F8N2O14/c1-7-13-19-25-40-54-112-188-144-90-78-132(79-91-144)128-62-70-136(71-63-128)140-86-98-148-150-100-88-142(122-156(150)168(154(148)120-140,126-166(172,173)106-48-23-17-11-5)170(176,177)108-50-36-21-15-9-3)138-74-66-130(67-75-138)134-82-94-146(95-83-134)190-114-56-44-46-58-116-192-158-125-153(165(187)195-119-61-43-35-31-29-33-39-53-111-181-162(184)104-105-163(181)185)159(124-152(158)164(186)194-118-60-42-34-30-27-28-32-38-52-110-180-160(182)102-103-161(180)183)193-117-59-47-45-57-115-191-147-96-84-135(85-97-147)131-68-76-139(77-69-131)143-89-101-151-149-99-87-141(137-72-64-129(65-73-137)133-80-92-145(93-81-133)189-113-55-41-26-20-14-8-2)121-155(149)169(157(151)123-143,127-167(174,175)107-49-24-18-12-6)171(178,179)109-51-37-22-16-10-4/h62-105,120-125H,7-61,106-119,126-127H2,1-6H3.
What are the key properties of 1-O-[10-(2,5-dioxopyrrol-1-yl)decyl] 4-O-[11-(2,5-dioxopyrrol-1-yl)undecyl] 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?
1-O-[10-(2,5-dioxopyrrol-1-yl)decyl] 4-O-[11-(2,5-dioxopyrrol-1-yl)undecyl] 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 2669.54 g/mol, XLogP of 47.85, 95 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[10-(2,5-dioxopyrrol-1-yl)decyl] 4-O-[11-(2,5-dioxopyrrol-1-yl)undecyl] 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 126501898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).