bis(4-ethenoxybutyl) 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

C154H186F8O12 — CID 126501897

About bis(4-ethenoxybutyl) 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(4-ethenoxybutyl) 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 126501897) has the molecular formula C154H186F8O12 and a molecular weight of 2381.15 g/mol. Its IUPAC name is bis(4-ethenoxybutyl) 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 Name: bis(4-ethenoxybutyl) 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: 126501897
• Molecular Formula: C154H186F8O12
• Molecular Weight: 2381.15 g/mol
• Exact Mass: 2379.38
• IUPAC Name: bis(4-ethenoxybutyl) 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
• SMILES: C=COCCCCOC(=O)c1cc(OCCCCCCOc2ccc(-c3ccc(-c4ccc5c(c4)C(CC(F)(F)CCCCCC)(C(F)(F)CCCCCCC)c4cc(-c6ccc(-c7ccc(OCCCCCCCC)cc7)cc6)ccc4-5)cc3)cc2)c(C(=O)OCCCCOC=C)cc1OCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(CC(F)(F)CCCCCC)(C(F)(F)CCCCCCC)c3cc(-c5ccc(-c6ccc(OCCCCCCCC)cc6)cc5)ccc3-4)cc2)cc1
• InChI: InChI=1S/C154H186F8O12/c1-9-17-23-29-33-43-99-167-131-81-69-119(70-82-131)115-53-61-123(62-54-115)127-77-89-135-137-91-79-129(109-143(137)151(141(135)107-127,113-149(155,156)93-39-27-21-13-5)153(159,160)95-41-31-25-19-11-3)125-65-57-117(58-66-125)121-73-85-133(86-74-121)169-101-45-35-37-47-103-171-145-111-140(148(164)174-106-52-50-98-166-16-8)146(112-139(145)147(163)173-105-51-49-97-165-15-7)172-104-48-38-36-46-102-170-134-87-75-122(76-88-134)118-59-67-126(68-60-118)130-80-92-138-136-90-78-128(124-63-55-116(56-64-124)120-71-83-132(84-72-120)168-100-44-34-30-24-18-10-2)108-142(136)152(144(138)110-130,114-150(157,158)94-40-28-22-14-6)154(161,162)96-42-32-26-20-12-4/h15-16,53-92,107-112H,7-14,17-52,93-106,113-114H2,1-6H3
• InChIKey: AXFVSIXFQOBBDN-UHFFFAOYSA-N
• XLogP: 45.25
• TPSA: 126.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 84
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2381.15
LogP ≤ 5	45.25
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'}

Frequently Asked Questions

What is the IUPAC name of bis(4-ethenoxybutyl) 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(4-ethenoxybutyl) 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 126501897) is bis(4-ethenoxybutyl) 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(4-ethenoxybutyl) 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(4-ethenoxybutyl) 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 C=COCCCCOC(=O)c1cc(OCCCCCCOc2ccc(-c3ccc(-c4ccc5c(c4)C(CC(F)(F)CCCCCC)(C(F)(F)CCCCCCC)c4cc(-c6ccc(-c7ccc(OCCCCCCCC)cc7)cc6)ccc4-5)cc3)cc2)c(C(=O)OCCCCOC=C)cc1OCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(CC(F)(F)CCCCCC)(C(F)(F)CCCCCCC)c3cc(-c5ccc(-c6ccc(OCCCCCCCC)cc6)cc5)ccc3-4)cc2)cc1.

What is the InChIKey of bis(4-ethenoxybutyl) 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 AXFVSIXFQOBBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C154H186F8O12/c1-9-17-23-29-33-43-99-167-131-81-69-119(70-82-131)115-53-61-123(62-54-115)127-77-89-135-137-91-79-129(109-143(137)151(141(135)107-127,113-149(155,156)93-39-27-21-13-5)153(159,160)95-41-31-25-19-11-3)125-65-57-117(58-66-125)121-73-85-133(86-74-121)169-101-45-35-37-47-103-171-145-111-140(148(164)174-106-52-50-98-166-16-8)146(112-139(145)147(163)173-105-51-49-97-165-15-7)172-104-48-38-36-46-102-170-134-87-75-122(76-88-134)118-59-67-126(68-60-118)130-80-92-138-136-90-78-128(124-63-55-116(56-64-124)120-71-83-132(84-72-120)168-100-44-34-30-24-18-10-2)108-142(136)152(144(138)110-130,114-150(157,158)94-40-28-22-14-6)154(161,162)96-42-32-26-20-12-4/h15-16,53-92,107-112H,7-14,17-52,93-106,113-114H2,1-6H3.

What are the key properties of bis(4-ethenoxybutyl) 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(4-ethenoxybutyl) 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 2381.15 g/mol, XLogP of 45.25, 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-[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 126501897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).