bis(4-ethenoxybutyl) 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

C154H178F16O12 — CID 118464944

About bis(4-ethenoxybutyl) 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(4-ethenoxybutyl) 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 118464944) has the molecular formula C154H178F16O12 and a molecular weight of 2525.07 g/mol. Its IUPAC name is bis(4-ethenoxybutyl) 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 Name: bis(4-ethenoxybutyl) 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: 118464944
• Molecular Formula: C154H178F16O12
• Molecular Weight: 2525.07 g/mol
• Exact Mass: 2523.31
• IUPAC Name: bis(4-ethenoxybutyl) 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
• SMILES: C=COCCCCOC(=O)c1cc(OCCCCCCOc2ccc(-c3ccc(-c4ccc5c(c4)C(C(F)(F)C(F)(F)CCCCCC)(C(F)(F)C(F)(F)CCCCCC)c4cc(-c6ccc(-c7ccc(OCCCCCCCC)cc7)cc6)ccc4-5)cc3)cc2)c(C(=O)OCCCCOC=C)cc1OCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(C(F)(F)C(F)(F)CCCCCC)(C(F)(F)C(F)(F)CCCCCC)c3cc(-c5ccc(-c6ccc(OCCCCCCCC)cc6)cc5)ccc3-4)cc2)cc1
• InChI: InChI=1S/C154H178F16O12/c1-9-17-23-29-31-41-97-175-127-79-67-115(68-80-127)111-51-59-119(60-52-111)123-75-87-131-133-89-77-125(107-139(133)149(137(131)105-123,151(163,164)145(155,156)91-37-25-19-11-3)152(165,166)146(157,158)92-38-26-20-12-4)121-63-55-113(56-64-121)117-71-83-129(84-72-117)177-99-43-33-35-45-101-179-141-109-136(144(172)182-104-50-48-96-174-16-8)142(110-135(141)143(171)181-103-49-47-95-173-15-7)180-102-46-36-34-44-100-178-130-85-73-118(74-86-130)114-57-65-122(66-58-114)126-78-90-134-132-88-76-124(120-61-53-112(54-62-120)116-69-81-128(82-70-116)176-98-42-32-30-24-18-10-2)106-138(132)150(140(134)108-126,153(167,168)147(159,160)93-39-27-21-13-5)154(169,170)148(161,162)94-40-28-22-14-6/h15-16,51-90,105-110H,7-14,17-50,91-104H2,1-6H3
• InChIKey: PGRGJEHLHLGHIO-UHFFFAOYSA-N
• XLogP: 46.23
• TPSA: 126.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 84
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2525.07
LogP ≤ 5	46.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-ethenoxybutyl) 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(4-ethenoxybutyl) 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 118464944) is bis(4-ethenoxybutyl) 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(4-ethenoxybutyl) 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(4-ethenoxybutyl) 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 C=COCCCCOC(=O)c1cc(OCCCCCCOc2ccc(-c3ccc(-c4ccc5c(c4)C(C(F)(F)C(F)(F)CCCCCC)(C(F)(F)C(F)(F)CCCCCC)c4cc(-c6ccc(-c7ccc(OCCCCCCCC)cc7)cc6)ccc4-5)cc3)cc2)c(C(=O)OCCCCOC=C)cc1OCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(C(F)(F)C(F)(F)CCCCCC)(C(F)(F)C(F)(F)CCCCCC)c3cc(-c5ccc(-c6ccc(OCCCCCCCC)cc6)cc5)ccc3-4)cc2)cc1.

What is the InChIKey of bis(4-ethenoxybutyl) 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 PGRGJEHLHLGHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C154H178F16O12/c1-9-17-23-29-31-41-97-175-127-79-67-115(68-80-127)111-51-59-119(60-52-111)123-75-87-131-133-89-77-125(107-139(133)149(137(131)105-123,151(163,164)145(155,156)91-37-25-19-11-3)152(165,166)146(157,158)92-38-26-20-12-4)121-63-55-113(56-64-121)117-71-83-129(84-72-117)177-99-43-33-35-45-101-179-141-109-136(144(172)182-104-50-48-96-174-16-8)142(110-135(141)143(171)181-103-49-47-95-173-15-7)180-102-46-36-34-44-100-178-130-85-73-118(74-86-130)114-57-65-122(66-58-114)126-78-90-134-132-88-76-124(120-61-53-112(54-62-120)116-69-81-128(82-70-116)176-98-42-32-30-24-18-10-2)106-138(132)150(140(134)108-126,153(167,168)147(159,160)93-39-27-21-13-5)154(169,170)148(161,162)94-40-28-22-14-6/h15-16,51-90,105-110H,7-14,17-50,91-104H2,1-6H3.

What are the key properties of bis(4-ethenoxybutyl) 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(4-ethenoxybutyl) 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 2525.07 g/mol, XLogP of 46.23, 84 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-ethenoxybutyl) 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 118464944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).