1,2,4,5-tetrafluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[2,3,5,6-tetrafluoro-4-[2,2,3,3,4,4,5,5-octafluoro-6-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]hexoxy]phenyl]benzene

C47H18F30O4 — CID 20870684

About 1,2,4,5-tetrafluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[2,3,5,6-tetrafluoro-4-[2,2,3,3,4,4,5,5-octafluoro-6-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]hexoxy]phenyl]benzene

1,2,4,5-tetrafluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[2,3,5,6-tetrafluoro-4-[2,2,3,3,4,4,5,5-octafluoro-6-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]hexoxy]phenyl]benzene (PubChem CID 20870684) has the molecular formula C47H18F30O4 and a molecular weight of 1216.60 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[2,3,5,6-tetrafluoro-4-[2,2,3,3,4,4,5,5-octafluoro-6-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]hexoxy]phenyl]benzene.

Molecular Properties

• Compound Name: 1,2,4,5-tetrafluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[2,3,5,6-tetrafluoro-4-[2,2,3,3,4,4,5,5-octafluoro-6-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]hexoxy]phenyl]benzene
• PubChem CID: 20870684
• Molecular Formula: C47H18F30O4
• Molecular Weight: 1216.60 g/mol
• Exact Mass: 1216.07
• IUPAC Name: 1,2,4,5-tetrafluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[2,3,5,6-tetrafluoro-4-[2,2,3,3,4,4,5,5-octafluoro-6-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]hexoxy]phenyl]benzene
• SMILES: COc1ccc(C(c2ccc(Oc3c(F)c(F)c(-c4c(F)c(F)c(OCC(F)(F)C(F)(F)C(F)(F)C(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
• InChI: InChI=1S/C47H18F30O4/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)44(68,69)45(70,71)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(46(72,73)74,47(75,76)77)14-3-7-16(78-2)8-4-14/h3-10H,11-12H2,1-2H3
• InChIKey: HGESUERSJIHQBG-UHFFFAOYSA-N
• XLogP: 16.77
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1216.60
LogP ≤ 5	16.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[2,3,5,6-tetrafluoro-4-[2,2,3,3,4,4,5,5-octafluoro-6-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]hexoxy]phenyl]benzene?

The IUPAC name of 1,2,4,5-tetrafluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[2,3,5,6-tetrafluoro-4-[2,2,3,3,4,4,5,5-octafluoro-6-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]hexoxy]phenyl]benzene (CID 20870684) is 1,2,4,5-tetrafluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[2,3,5,6-tetrafluoro-4-[2,2,3,3,4,4,5,5-octafluoro-6-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]hexoxy]phenyl]benzene.

What is the SMILES notation for 1,2,4,5-tetrafluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[2,3,5,6-tetrafluoro-4-[2,2,3,3,4,4,5,5-octafluoro-6-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]hexoxy]phenyl]benzene?

The canonical SMILES for 1,2,4,5-tetrafluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[2,3,5,6-tetrafluoro-4-[2,2,3,3,4,4,5,5-octafluoro-6-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]hexoxy]phenyl]benzene is COc1ccc(C(c2ccc(Oc3c(F)c(F)c(-c4c(F)c(F)c(OCC(F)(F)C(F)(F)C(F)(F)C(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 1,2,4,5-tetrafluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[2,3,5,6-tetrafluoro-4-[2,2,3,3,4,4,5,5-octafluoro-6-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]hexoxy]phenyl]benzene?

The InChIKey is HGESUERSJIHQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H18F30O4/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)44(68,69)45(70,71)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(46(72,73)74,47(75,76)77)14-3-7-16(78-2)8-4-14/h3-10H,11-12H2,1-2H3.

What are the key properties of 1,2,4,5-tetrafluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[2,3,5,6-tetrafluoro-4-[2,2,3,3,4,4,5,5-octafluoro-6-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]hexoxy]phenyl]benzene?

1,2,4,5-tetrafluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[2,3,5,6-tetrafluoro-4-[2,2,3,3,4,4,5,5-octafluoro-6-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]hexoxy]phenyl]benzene has a molecular weight of 1216.60 g/mol, XLogP of 16.77, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,4,5-tetrafluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[2,3,5,6-tetrafluoro-4-[2,2,3,3,4,4,5,5-octafluoro-6-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]hexoxy]phenyl]benzene is sourced from PubChem (CID 20870684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).