[4-[4-[9-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]methanone;methanesulfonic acid;trioxidanylsulfanylmethane

C89H65FO20S5 — CID 91146218

IUPAC[4-[4-[9-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]methanone;methanesulfonic acid;trioxidanylsulfanylmethane
SMILESCS(=O)(=O)O.CSOOO.O=C(c1ccc(F)cc1)c1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(C(=O)c6ccc(Oc7ccc(S(=O)(=O)c8ccc(Oc9ccc(S(=O)(=O)c%10ccc(Oc%11ccc(S(=O)(=O)c%12ccc(O)cc%12)cc%11)cc%10)cc9)cc8)cc7)cc6)cc5)cc4)c4ccccc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C87H57FO14S3.2CH4O3S/c88-63-21-9-57(10-22-63)85(90)58-11-25-65(26-12-58)98-68-31-17-61(18-32-68)87(83-7-3-1-5-81(83)82-6-2-4-8-84(82)87)62-19-33-69(34-20-62)99-66-27-13-59(14-28-66)86(91)60-15-29-67(30-16-60)100-70-35-49-77(50-36-70)104(94,95)78-51-41-73(42-52-78)102-74-43-55-80(56-44-74)105(96,97)79-53-39-72(40-54-79)101-71-37-47-76(48-38-71)103(92,93)75-45-23-64(89)24-46-75;1-5(2,3)4;1-5-4-3-2/h1-56,89H;1H3,(H,2,3,4);2H,1H3
InChIKeyHQQDMZLOWREOPL-UHFFFAOYSA-N
MW1633.81 g/mol
LogP20.01
Rot. Bonds24

About [4-[4-[9-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]methanone;methanesulfonic acid;trioxidanylsulfanylmethane

[4-[4-[9-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]methanone;methanesulfonic acid;trioxidanylsulfanylmethane (PubChem CID 91146218) has the molecular formula C89H65FO20S5 and a molecular weight of 1633.81 g/mol. Its IUPAC name is [4-[4-[9-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]methanone;methanesulfonic acid;trioxidanylsulfanylmethane.

Molecular Properties

Compound Name[4-[4-[9-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]methanone;methanesulfonic acid;trioxidanylsulfanylmethane
PubChem CID91146218
Molecular FormulaC89H65FO20S5
Molecular Weight1633.81 g/mol
Exact Mass1632.27
IUPAC Name[4-[4-[9-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]methanone;methanesulfonic acid;trioxidanylsulfanylmethane
SMILESCS(=O)(=O)O.CSOOO.O=C(c1ccc(F)cc1)c1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(C(=O)c6ccc(Oc7ccc(S(=O)(=O)c8ccc(Oc9ccc(S(=O)(=O)c%10ccc(Oc%11ccc(S(=O)(=O)c%12ccc(O)cc%12)cc%11)cc%10)cc9)cc8)cc7)cc6)cc5)cc4)c4ccccc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C87H57FO14S3.2CH4O3S/c88-63-21-9-57(10-22-63)85(90)58-11-25-65(26-12-58)98-68-31-17-61(18-32-68)87(83-7-3-1-5-81(83)82-6-2-4-8-84(82)87)62-19-33-69(34-20-62)99-66-27-13-59(14-28-66)86(91)60-15-29-67(30-16-60)100-70-35-49-77(50-36-70)104(94,95)78-51-41-73(42-52-78)102-74-43-55-80(56-44-74)105(96,97)79-53-39-72(40-54-79)101-71-37-47-76(48-38-71)103(92,93)75-45-23-64(89)24-46-75;1-5(2,3)4;1-5-4-3-2/h1-56,89H;1H3,(H,2,3,4);2H,1H3
InChIKeyHQQDMZLOWREOPL-UHFFFAOYSA-N
XLogP20.01
TPSA296.00 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001633.81
LogP ≤ 520.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze [4-[4-[9-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]methanone;methanesulfonic acid;trioxidanylsulfanylmethane with MolForge

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Related Compounds

dipotassium;1-fluoro-4-(4-fluorophenyl)sulfonylbenzene;hydride;4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;4-[9-[4-[4-[4-[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]fluoren-9-yl]phenol;oxido formate;yttrium
CID 159662093
[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]methanone;[3-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]benzoyl]phenyl]-[4-[4-[9-(4-methylphenyl)fluoren-9-yl]phenoxy]phenyl]methanone
CID 158080049
methane;[4-[4-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone
CID 160735340
[4-[4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-diphenylmethyl]phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]methanone
CID 59648946
[4-[4-[9-[4-[4-(4-benzylbenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;[4-[4-[4-[4-(4-benzylbenzoyl)phenoxy]-3-phenylphenyl]-2-phenylphenoxy]phenyl]-(4-methylphenyl)methanone;9-[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-9-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]fluorene;4-[4-[4-(4-benzylphenyl)sulfonylphenoxy]-3-phenylphenyl]-1-[4-(4-methylphenyl)sulfonylphenoxy]-2-phenylbenzene;ethane;methanesulfonic acid
CID 158257887
[4-[4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-diphenylmethyl]phenoxy]phenyl]-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanone
CID 59648952
[4-[4-[9-[4-[(2-methylpropan-2-yl)oxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-phenylmethanone
CID 142193506
[4-[4-[9-[4-[4-(3-chlorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-(3-chlorophenyl)methanone
CID 58769608
9-(4-tert-butylphenyl)-9-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenoxy]phenyl]fluorene
CID 152900210
(4-tert-butylphenyl)-[4-[4-[9-[4-[(2-methylpropan-2-yl)oxy]phenyl]fluoren-9-yl]phenoxy]phenyl]methanone
CID 145044888
benzenesulfonylbenzene;bis(4-fluorophenyl)methanone;[4-[4-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]sulfanylphenoxy]phenyl]-(4-fluorophenyl)methanone;4-(4-hydroxyphenyl)phenol;methane;[4-[4-(4-methoxyphenyl)phenoxy]phenyl]-[4-[4-[4-(4-methylphenoxy)phenyl]phenoxy]phenyl]methanone;1-[4-[4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]sulfanylphenoxy]phenyl]ethanone
CID 157181550
benzene-1,4-diol;bis(4-fluorophenyl)methanone;(4-fluorophenyl)-[4-(2-phenylethynyl)phenyl]methanone;[4-[4-[4-[4-(2-phenylethynyl)benzoyl]phenoxy]phenoxy]phenyl]-[4-(2-phenylethynyl)phenyl]methanone
CID 160757901

Frequently Asked Questions

What is the IUPAC name of [4-[4-[9-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]methanone;methanesulfonic acid;trioxidanylsulfanylmethane?
The IUPAC name of [4-[4-[9-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]methanone;methanesulfonic acid;trioxidanylsulfanylmethane (CID 91146218) is [4-[4-[9-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]methanone;methanesulfonic acid;trioxidanylsulfanylmethane.
What is the SMILES notation for [4-[4-[9-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]methanone;methanesulfonic acid;trioxidanylsulfanylmethane?
The canonical SMILES for [4-[4-[9-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]methanone;methanesulfonic acid;trioxidanylsulfanylmethane is CS(=O)(=O)O.CSOOO.O=C(c1ccc(F)cc1)c1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(C(=O)c6ccc(Oc7ccc(S(=O)(=O)c8ccc(Oc9ccc(S(=O)(=O)c%10ccc(Oc%11ccc(S(=O)(=O)c%12ccc(O)cc%12)cc%11)cc%10)cc9)cc8)cc7)cc6)cc5)cc4)c4ccccc4-c4ccccc43)cc2)cc1.
What is the InChIKey of [4-[4-[9-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]methanone;methanesulfonic acid;trioxidanylsulfanylmethane?
The InChIKey is HQQDMZLOWREOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H57FO14S3.2CH4O3S/c88-63-21-9-57(10-22-63)85(90)58-11-25-65(26-12-58)98-68-31-17-61(18-32-68)87(83-7-3-1-5-81(83)82-6-2-4-8-84(82)87)62-19-33-69(34-20-62)99-66-27-13-59(14-28-66)86(91)60-15-29-67(30-16-60)100-70-35-49-77(50-36-70)104(94,95)78-51-41-73(42-52-78)102-74-43-55-80(56-44-74)105(96,97)79-53-39-72(40-54-79)101-71-37-47-76(48-38-71)103(92,93)75-45-23-64(89)24-46-75;1-5(2,3)4;1-5-4-3-2/h1-56,89H;1H3,(H,2,3,4);2H,1H3.
What are the key properties of [4-[4-[9-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]methanone;methanesulfonic acid;trioxidanylsulfanylmethane?
[4-[4-[9-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]methanone;methanesulfonic acid;trioxidanylsulfanylmethane has a molecular weight of 1633.81 g/mol, XLogP of 20.01, 24 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[9-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]methanone;methanesulfonic acid;trioxidanylsulfanylmethane is sourced from PubChem (CID 91146218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).