[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone

C58H38F12O7S — CID 58658216

IUPAC[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(c8cccc(SOOO)c8)(C(F)(F)F)C(F)(F)F)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C58H38F12O7S/c1-34-6-9-37(10-7-34)51(71)39-16-24-45(25-17-39)74-47-28-20-42(21-29-47)53(55(59,60)61,56(62,63)64)43-22-30-48(31-23-43)75-46-26-18-40(19-27-46)52(72)38-14-12-36(13-15-38)41-11-8-35(2)50(32-41)54(57(65,66)67,58(68,69)70)44-4-3-5-49(33-44)78-77-76-73/h3-33,73H,1-2H3
InChIKeyYVTMEZGOZWRAFH-UHFFFAOYSA-N
MW1106.98 g/mol
LogP17.27
Rot. Bonds16

About [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone

[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone (PubChem CID 58658216) has the molecular formula C58H38F12O7S and a molecular weight of 1106.98 g/mol. Its IUPAC name is [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
PubChem CID58658216
Molecular FormulaC58H38F12O7S
Molecular Weight1106.98 g/mol
Exact Mass1106.21
IUPAC Name[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(c8cccc(SOOO)c8)(C(F)(F)F)C(F)(F)F)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C58H38F12O7S/c1-34-6-9-37(10-7-34)51(71)39-16-24-45(25-17-39)74-47-28-20-42(21-29-47)53(55(59,60)61,56(62,63)64)43-22-30-48(31-23-43)75-46-26-18-40(19-27-46)52(72)38-14-12-36(13-15-38)41-11-8-35(2)50(32-41)54(57(65,66)67,58(68,69)70)44-4-3-5-49(33-44)78-77-76-73/h3-33,73H,1-2H3
InChIKeyYVTMEZGOZWRAFH-UHFFFAOYSA-N
XLogP17.27
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001106.98
LogP ≤ 517.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone with MolForge

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Related Compounds

1,1-Bis[4-(4-acetylphenoxy)phenyl]-1-phenyl-2,2,2-trifluoroethane
CID 15219184
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 18714642
6-[4-[1,1-Bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]naphthalene-1,4-dione
CID 18990580
(2,3,5,6-Tetrafluoro-4-methylphenyl)-[4-[4-[2,3,5,6-tetrafluoro-4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]methanone
CID 20747717
(2,3,5,6-Tetrafluoro-4-methylphenyl)-[4-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(4-methylphenyl)cyclohexyl]phenoxy]benzoyl]phenoxy]phenyl]methanone
CID 20747718
(4-Methylphenyl)-[4-[4-[1,1,1-trifluoro-2-[4-[4-[4-[4-methyl-2-[4-(4-phenoxyphenoxy)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanone
CID 20820736
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 21026467
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 21026469
2-[4-[2-[4-[2-Cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile
CID 21062506
2-[4-[4-[2-Cyano-3-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]phenoxy]-6-methylbenzonitrile
CID 21062508
trifluoromethyl (8S,9S,13S,14S,17S)-13-methyl-17-(4-phenoxybenzoyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate
CID 22871647
[4-[4-[2,3,5,6-Tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone
CID 23525997

Frequently Asked Questions

What is the IUPAC name of [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone (CID 58658216) is [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(c8cccc(SOOO)c8)(C(F)(F)F)C(F)(F)F)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone?
The InChIKey is YVTMEZGOZWRAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38F12O7S/c1-34-6-9-37(10-7-34)51(71)39-16-24-45(25-17-39)74-47-28-20-42(21-29-47)53(55(59,60)61,56(62,63)64)43-22-30-48(31-23-43)75-46-26-18-40(19-27-46)52(72)38-14-12-36(13-15-38)41-11-8-35(2)50(32-41)54(57(65,66)67,58(68,69)70)44-4-3-5-49(33-44)78-77-76-73/h3-33,73H,1-2H3.
What are the key properties of [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone?
[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone has a molecular weight of 1106.98 g/mol, XLogP of 17.27, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone is sourced from PubChem (CID 58658216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).