1-[2-[2-[1,1-difluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]phenoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene

C47H18F30O6 — CID 20870686

IUPAC1-[2-[2-[1,1-difluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]phenoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene
SMILESCOc1ccc(C(c2ccc(Oc3c(F)c(F)c(-c4c(F)c(F)c(OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COc5c(F)c(F)c(-c6c(F)c(F)c(C)c(F)c6F)c(F)c5F)c(F)c4F)c(F)c3F)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C47H18F30O6/c1-13-22(48)24(50)18(25(51)23(13)49)19-26(52)32(58)38(33(59)27(19)53)79-11-41(64,65)82-46(74,75)47(76,77)83-42(66,67)12-80-39-34(60)28(54)20(29(55)35(39)61)21-30(56)36(62)40(37(63)31(21)57)81-17-9-5-15(6-10-17)43(44(68,69)70,45(71,72)73)14-3-7-16(78-2)8-4-14/h3-10H,11-12H2,1-2H3
InChIKeyFCZBWMMSSPUETP-UHFFFAOYSA-N
MW1248.59 g/mol
LogP16.63
Rot. Bonds18

About 1-[2-[2-[1,1-difluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]phenoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene

1-[2-[2-[1,1-difluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]phenoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene (PubChem CID 20870686) has the molecular formula C47H18F30O6 and a molecular weight of 1248.59 g/mol. Its IUPAC name is 1-[2-[2-[1,1-difluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]phenoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene.

Molecular Properties

Compound Name1-[2-[2-[1,1-difluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]phenoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene
PubChem CID20870686
Molecular FormulaC47H18F30O6
Molecular Weight1248.59 g/mol
Exact Mass1248.06
IUPAC Name1-[2-[2-[1,1-difluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]phenoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene
SMILESCOc1ccc(C(c2ccc(Oc3c(F)c(F)c(-c4c(F)c(F)c(OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COc5c(F)c(F)c(-c6c(F)c(F)c(C)c(F)c6F)c(F)c5F)c(F)c4F)c(F)c3F)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C47H18F30O6/c1-13-22(48)24(50)18(25(51)23(13)49)19-26(52)32(58)38(33(59)27(19)53)79-11-41(64,65)82-46(74,75)47(76,77)83-42(66,67)12-80-39-34(60)28(54)20(29(55)35(39)61)21-30(56)36(62)40(37(63)31(21)57)81-17-9-5-15(6-10-17)43(44(68,69)70,45(71,72)73)14-3-7-16(78-2)8-4-14/h3-10H,11-12H2,1-2H3
InChIKeyFCZBWMMSSPUETP-UHFFFAOYSA-N
XLogP16.63
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001248.59
LogP ≤ 516.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-[2-[2-[1,1-difluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]phenoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[1,1-difluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]phenoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene?
The IUPAC name of 1-[2-[2-[1,1-difluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]phenoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene (CID 20870686) is 1-[2-[2-[1,1-difluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]phenoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene.
What is the SMILES notation for 1-[2-[2-[1,1-difluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]phenoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene?
The canonical SMILES for 1-[2-[2-[1,1-difluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]phenoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene is COc1ccc(C(c2ccc(Oc3c(F)c(F)c(-c4c(F)c(F)c(OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COc5c(F)c(F)c(-c6c(F)c(F)c(C)c(F)c6F)c(F)c5F)c(F)c4F)c(F)c3F)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-[2-[2-[1,1-difluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]phenoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene?
The InChIKey is FCZBWMMSSPUETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H18F30O6/c1-13-22(48)24(50)18(25(51)23(13)49)19-26(52)32(58)38(33(59)27(19)53)79-11-41(64,65)82-46(74,75)47(76,77)83-42(66,67)12-80-39-34(60)28(54)20(29(55)35(39)61)21-30(56)36(62)40(37(63)31(21)57)81-17-9-5-15(6-10-17)43(44(68,69)70,45(71,72)73)14-3-7-16(78-2)8-4-14/h3-10H,11-12H2,1-2H3.
What are the key properties of 1-[2-[2-[1,1-difluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]phenoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene?
1-[2-[2-[1,1-difluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]phenoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene has a molecular weight of 1248.59 g/mol, XLogP of 16.63, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[1,1-difluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]phenoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene is sourced from PubChem (CID 20870686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).