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-methoxyphenyl)phenoxy]hexoxy]phenyl]benzene

C47H18F30O5 — CID 20870679

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-methoxyphenyl)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-methoxyphenyl)phenoxy]hexoxy]phenyl]benzene (PubChem CID 20870679) has the molecular formula C47H18F30O5 and a molecular weight of 1232.60 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-methoxyphenyl)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-methoxyphenyl)phenoxy]hexoxy]phenyl]benzene
• PubChem CID: 20870679
• Molecular Formula: C47H18F30O5
• Molecular Weight: 1232.60 g/mol
• Exact Mass: 1232.07
• 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-methoxyphenyl)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(OC)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/C47H18F30O5/c1-78-15-7-3-13(4-8-15)43(46(72,73)74,47(75,76)77)14-5-9-16(10-6-14)82-40-35(62)27(54)20(28(55)36(40)63)19-25(52)33(60)39(34(61)26(19)53)81-12-42(66,67)45(70,71)44(68,69)41(64,65)11-80-38-31(58)23(50)18(24(51)32(38)59)17-21(48)29(56)37(79-2)30(57)22(17)49/h3-10H,11-12H2,1-2H3
• InChIKey: HOADSZJQNDAYAX-UHFFFAOYSA-N
• XLogP: 16.47
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1232.60
LogP ≤ 5	16.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-methoxyphenyl)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-methoxyphenyl)phenoxy]hexoxy]phenyl]benzene (CID 20870679) 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-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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(OC)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-methoxyphenyl)phenoxy]hexoxy]phenyl]benzene?

The InChIKey is HOADSZJQNDAYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H18F30O5/c1-78-15-7-3-13(4-8-15)43(46(72,73)74,47(75,76)77)14-5-9-16(10-6-14)82-40-35(62)27(54)20(28(55)36(40)63)19-25(52)33(60)39(34(61)26(19)53)81-12-42(66,67)45(70,71)44(68,69)41(64,65)11-80-38-31(58)23(50)18(24(51)32(38)59)17-21(48)29(56)37(79-2)30(57)22(17)49/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-methoxyphenyl)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-methoxyphenyl)phenoxy]hexoxy]phenyl]benzene has a molecular weight of 1232.60 g/mol, XLogP of 16.47, 17 rotatable bonds, 0 hydrogen bond donors, and 5 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-methoxyphenyl)phenoxy]hexoxy]phenyl]benzene is sourced from PubChem (CID 20870679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).