[4-[3-[4-(4-chlorobenzoyl)phenoxy]phenoxy]phenyl]-[4-[4-[9-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]methanone;4-[4-[2-methyl-5-[4-[4-[4-[9-(4-methylphenyl)fluoren-9-yl]phenoxy]benzoyl]phenyl]benzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid

C129H86Cl2O16S2 — CID 91480761

IUPAC[4-[3-[4-(4-chlorobenzoyl)phenoxy]phenoxy]phenyl]-[4-[4-[9-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]methanone;4-[4-[2-methyl-5-[4-[4-[4-[9-(4-methylphenyl)fluoren-9-yl]phenoxy]benzoyl]phenyl]benzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid
SMILESCc1ccc(C2(c3ccc(Oc4ccc(C(=O)c5ccc(-c6ccc(C)c(C(=O)c7ccc(-c8ccc(S(=O)(=O)O)cc8SOOO)cc7)c6)cc5)cc4)cc3)c3ccccc3-c3ccccc32)cc1.O=C(c1ccc(Cl)cc1)c1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(C(=O)c6ccc(Oc7cccc(Oc8ccc(C(=O)c9ccc(Cl)cc9)cc8)c7)cc6)cc5)cc4)c4ccccc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C70H44Cl2O7.C59H42O9S2/c71-53-28-12-45(13-29-53)67(73)47-16-32-55(33-17-47)76-59-40-24-51(25-41-59)70(65-10-3-1-8-63(65)64-9-2-4-11-66(64)70)52-26-42-60(43-27-52)77-56-34-18-49(19-35-56)69(75)50-22-38-58(39-23-50)79-62-7-5-6-61(44-62)78-57-36-20-48(21-37-57)68(74)46-14-30-54(72)31-15-46;1-37-11-25-45(26-12-37)59(54-9-5-3-7-51(54)52-8-4-6-10-55(52)59)46-27-31-48(32-28-46)66-47-29-23-42(24-30-47)57(60)41-19-15-39(16-20-41)44-14-13-38(2)53(35-44)58(61)43-21-17-40(18-22-43)50-34-33-49(70(63,64)65)36-56(50)69-68-67-62/h1-44H;3-36,62H,1-2H3,(H,63,64,65)
InChIKeyGIBBPBFJGZEMBD-UHFFFAOYSA-N
MW2027.13 g/mol
LogP32.15
Rot. Bonds30

About [4-[3-[4-(4-chlorobenzoyl)phenoxy]phenoxy]phenyl]-[4-[4-[9-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]methanone;4-[4-[2-methyl-5-[4-[4-[4-[9-(4-methylphenyl)fluoren-9-yl]phenoxy]benzoyl]phenyl]benzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid

[4-[3-[4-(4-chlorobenzoyl)phenoxy]phenoxy]phenyl]-[4-[4-[9-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]methanone;4-[4-[2-methyl-5-[4-[4-[4-[9-(4-methylphenyl)fluoren-9-yl]phenoxy]benzoyl]phenyl]benzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid (PubChem CID 91480761) has the molecular formula C129H86Cl2O16S2 and a molecular weight of 2027.13 g/mol. Its IUPAC name is [4-[3-[4-(4-chlorobenzoyl)phenoxy]phenoxy]phenyl]-[4-[4-[9-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]methanone;4-[4-[2-methyl-5-[4-[4-[4-[9-(4-methylphenyl)fluoren-9-yl]phenoxy]benzoyl]phenyl]benzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid.

Molecular Properties

Compound Name[4-[3-[4-(4-chlorobenzoyl)phenoxy]phenoxy]phenyl]-[4-[4-[9-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]methanone;4-[4-[2-methyl-5-[4-[4-[4-[9-(4-methylphenyl)fluoren-9-yl]phenoxy]benzoyl]phenyl]benzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid
PubChem CID91480761
Molecular FormulaC129H86Cl2O16S2
Molecular Weight2027.13 g/mol
Exact Mass2024.47
IUPAC Name[4-[3-[4-(4-chlorobenzoyl)phenoxy]phenoxy]phenyl]-[4-[4-[9-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]methanone;4-[4-[2-methyl-5-[4-[4-[4-[9-(4-methylphenyl)fluoren-9-yl]phenoxy]benzoyl]phenyl]benzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid
SMILESCc1ccc(C2(c3ccc(Oc4ccc(C(=O)c5ccc(-c6ccc(C)c(C(=O)c7ccc(-c8ccc(S(=O)(=O)O)cc8SOOO)cc7)c6)cc5)cc4)cc3)c3ccccc3-c3ccccc32)cc1.O=C(c1ccc(Cl)cc1)c1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(C(=O)c6ccc(Oc7cccc(Oc8ccc(C(=O)c9ccc(Cl)cc9)cc8)c7)cc6)cc5)cc4)c4ccccc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C70H44Cl2O7.C59H42O9S2/c71-53-28-12-45(13-29-53)67(73)47-16-32-55(33-17-47)76-59-40-24-51(25-41-59)70(65-10-3-1-8-63(65)64-9-2-4-11-66(64)70)52-26-42-60(43-27-52)77-56-34-18-49(19-35-56)69(75)50-22-38-58(39-23-50)79-62-7-5-6-61(44-62)78-57-36-20-48(21-37-57)68(74)46-14-30-54(72)31-15-46;1-37-11-25-45(26-12-37)59(54-9-5-3-7-51(54)52-8-4-6-10-55(52)59)46-27-31-48(32-28-46)66-47-29-23-42(24-30-47)57(60)41-19-15-39(16-20-41)44-14-13-38(2)53(35-44)58(61)43-21-17-40(18-22-43)50-34-33-49(70(63,64)65)36-56(50)69-68-67-62/h1-44H;3-36,62H,1-2H3,(H,63,64,65)
InChIKeyGIBBPBFJGZEMBD-UHFFFAOYSA-N
XLogP32.15
TPSA224.56 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002027.13
LogP ≤ 532.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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-[3-[4-(4-chlorobenzoyl)phenoxy]phenoxy]phenyl]-[4-[4-[9-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]methanone;4-[4-[2-methyl-5-[4-[4-[4-[9-(4-methylphenyl)fluoren-9-yl]phenoxy]benzoyl]phenyl]benzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid with MolForge

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Related Compounds

4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid
CID 59816949
4-[4-[5-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-methylbenzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid
CID 59816941
bis(3,4-dimethylphenyl)methanone;9,9-bis(4-methylphenyl)fluorene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;1-methyl-3-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenyl)benzene;1,2,4,5-tetramethylbenzene;1,2,4,5-tetramethylcyclohexane;1,3-xylene;1,4-xylene
CID 161163266
[4-[4-[9-[4-[4-(3-chlorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-(3-chlorophenyl)methanone
CID 58769608
methane;[4-[4-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone
CID 160735340
[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-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]benzenesulfonic acid
CID 58795305
[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
5-[[4-[4-[6-[4-(4-methylbenzoyl)phenoxy]naphthalen-2-yl]oxybenzoyl]phenyl]methyl]-2-[4-methyl-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid;5-[[4-[4-[7-[4-(4-methylbenzoyl)phenoxy]naphthalen-2-yl]oxybenzoyl]phenyl]methyl]-2-[4-methyl-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid;5-[[4-[4-[4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phenoxy]benzoyl]phenyl]methyl]-2-[4-methyl-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid;5-[[4-[4-[6-[4-(4-methylphenyl)sulfonylphenoxy]naphthalen-2-yl]oxyphenyl]sulfonylphenyl]methyl]-2-[4-methyl-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid;5-[[4-[4-[7-[4-(4-methylphenyl)sulfonylphenoxy]naphthalen-2-yl]oxyphenyl]sulfonylphenyl]methyl]-2-[4-methyl-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid;5-[[4-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylphenyl]methyl]-2-[4-methyl-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid
CID 161384196
[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
5-[4-(2,5-dichlorobenzoyl)phenoxy]-2-(4-sulfophenyl)benzenesulfonic acid
CID 59330874
[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]-2-methylphenyl]-[3-(trioxidanylsulfanyl)phenyl]methanone
CID 59228894

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(4-chlorobenzoyl)phenoxy]phenoxy]phenyl]-[4-[4-[9-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]methanone;4-[4-[2-methyl-5-[4-[4-[4-[9-(4-methylphenyl)fluoren-9-yl]phenoxy]benzoyl]phenyl]benzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid?
The IUPAC name of [4-[3-[4-(4-chlorobenzoyl)phenoxy]phenoxy]phenyl]-[4-[4-[9-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]methanone;4-[4-[2-methyl-5-[4-[4-[4-[9-(4-methylphenyl)fluoren-9-yl]phenoxy]benzoyl]phenyl]benzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid (CID 91480761) is [4-[3-[4-(4-chlorobenzoyl)phenoxy]phenoxy]phenyl]-[4-[4-[9-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]methanone;4-[4-[2-methyl-5-[4-[4-[4-[9-(4-methylphenyl)fluoren-9-yl]phenoxy]benzoyl]phenyl]benzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid.
What is the SMILES notation for [4-[3-[4-(4-chlorobenzoyl)phenoxy]phenoxy]phenyl]-[4-[4-[9-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]methanone;4-[4-[2-methyl-5-[4-[4-[4-[9-(4-methylphenyl)fluoren-9-yl]phenoxy]benzoyl]phenyl]benzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid?
The canonical SMILES for [4-[3-[4-(4-chlorobenzoyl)phenoxy]phenoxy]phenyl]-[4-[4-[9-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]methanone;4-[4-[2-methyl-5-[4-[4-[4-[9-(4-methylphenyl)fluoren-9-yl]phenoxy]benzoyl]phenyl]benzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid is Cc1ccc(C2(c3ccc(Oc4ccc(C(=O)c5ccc(-c6ccc(C)c(C(=O)c7ccc(-c8ccc(S(=O)(=O)O)cc8SOOO)cc7)c6)cc5)cc4)cc3)c3ccccc3-c3ccccc32)cc1.O=C(c1ccc(Cl)cc1)c1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(C(=O)c6ccc(Oc7cccc(Oc8ccc(C(=O)c9ccc(Cl)cc9)cc8)c7)cc6)cc5)cc4)c4ccccc4-c4ccccc43)cc2)cc1.
What is the InChIKey of [4-[3-[4-(4-chlorobenzoyl)phenoxy]phenoxy]phenyl]-[4-[4-[9-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]methanone;4-[4-[2-methyl-5-[4-[4-[4-[9-(4-methylphenyl)fluoren-9-yl]phenoxy]benzoyl]phenyl]benzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid?
The InChIKey is GIBBPBFJGZEMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H44Cl2O7.C59H42O9S2/c71-53-28-12-45(13-29-53)67(73)47-16-32-55(33-17-47)76-59-40-24-51(25-41-59)70(65-10-3-1-8-63(65)64-9-2-4-11-66(64)70)52-26-42-60(43-27-52)77-56-34-18-49(19-35-56)69(75)50-22-38-58(39-23-50)79-62-7-5-6-61(44-62)78-57-36-20-48(21-37-57)68(74)46-14-30-54(72)31-15-46;1-37-11-25-45(26-12-37)59(54-9-5-3-7-51(54)52-8-4-6-10-55(52)59)46-27-31-48(32-28-46)66-47-29-23-42(24-30-47)57(60)41-19-15-39(16-20-41)44-14-13-38(2)53(35-44)58(61)43-21-17-40(18-22-43)50-34-33-49(70(63,64)65)36-56(50)69-68-67-62/h1-44H;3-36,62H,1-2H3,(H,63,64,65).
What are the key properties of [4-[3-[4-(4-chlorobenzoyl)phenoxy]phenoxy]phenyl]-[4-[4-[9-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]methanone;4-[4-[2-methyl-5-[4-[4-[4-[9-(4-methylphenyl)fluoren-9-yl]phenoxy]benzoyl]phenyl]benzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid?
[4-[3-[4-(4-chlorobenzoyl)phenoxy]phenoxy]phenyl]-[4-[4-[9-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]methanone;4-[4-[2-methyl-5-[4-[4-[4-[9-(4-methylphenyl)fluoren-9-yl]phenoxy]benzoyl]phenyl]benzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid has a molecular weight of 2027.13 g/mol, XLogP of 32.15, 30 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(4-chlorobenzoyl)phenoxy]phenoxy]phenyl]-[4-[4-[9-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]methanone;4-[4-[2-methyl-5-[4-[4-[4-[9-(4-methylphenyl)fluoren-9-yl]phenoxy]benzoyl]phenyl]benzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid is sourced from PubChem (CID 91480761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).