1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[(Z)-2-(4-methoxyphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene

C67H48F6O8S2 — CID 59533676

IUPAC1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[(Z)-2-(4-methoxyphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
SMILESCOc1ccc(/C(=C(/c2ccccc2)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(c6ccc(Oc7ccc(S(=O)(=O)c8ccc(C)cc8)cc7)cc6)(C(F)(F)F)C(F)(F)F)cc5)cc4)cc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C67H48F6O8S2/c1-45-13-37-59(38-14-45)82(74,75)60-39-33-57(34-40-60)80-54-27-19-50(20-28-54)65(66(68,69)70,67(71,72)73)51-21-29-55(30-22-51)81-58-35-43-62(44-36-58)83(76,77)61-41-31-56(32-42-61)79-53-25-17-49(18-26-53)64(47-11-7-4-8-12-47)63(46-9-5-3-6-10-46)48-15-23-52(78-2)24-16-48/h3-44H,1-2H3/b64-63-
InChIKeyKTOOUEMQFPQWTD-MJGXADGJSA-N
MW1159.23 g/mol
LogP17.46
Rot. Bonds17

About 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[(Z)-2-(4-methoxyphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene

1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[(Z)-2-(4-methoxyphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene (PubChem CID 59533676) has the molecular formula C67H48F6O8S2 and a molecular weight of 1159.23 g/mol. Its IUPAC name is 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[(Z)-2-(4-methoxyphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[(Z)-2-(4-methoxyphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
PubChem CID59533676
Molecular FormulaC67H48F6O8S2
Molecular Weight1159.23 g/mol
Exact Mass1158.27
IUPAC Name1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[(Z)-2-(4-methoxyphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
SMILESCOc1ccc(/C(=C(/c2ccccc2)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(c6ccc(Oc7ccc(S(=O)(=O)c8ccc(C)cc8)cc7)cc6)(C(F)(F)F)C(F)(F)F)cc5)cc4)cc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C67H48F6O8S2/c1-45-13-37-59(38-14-45)82(74,75)60-39-33-57(34-40-60)80-54-27-19-50(20-28-54)65(66(68,69)70,67(71,72)73)51-21-29-55(30-22-51)81-58-35-43-62(44-36-58)83(76,77)61-41-31-56(32-42-61)79-53-25-17-49(18-26-53)64(47-11-7-4-8-12-47)63(46-9-5-3-6-10-46)48-15-23-52(78-2)24-16-48/h3-44H,1-2H3/b64-63-
InChIKeyKTOOUEMQFPQWTD-MJGXADGJSA-N
XLogP17.46
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001159.23
LogP ≤ 517.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[(Z)-2-(4-methoxyphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[(Z)-2-(4-methoxyphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[(Z)-2-(4-methoxyphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene (CID 59533676) is 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[(Z)-2-(4-methoxyphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[(Z)-2-(4-methoxyphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[(Z)-2-(4-methoxyphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene is COc1ccc(/C(=C(/c2ccccc2)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(c6ccc(Oc7ccc(S(=O)(=O)c8ccc(C)cc8)cc7)cc6)(C(F)(F)F)C(F)(F)F)cc5)cc4)cc3)cc2)c2ccccc2)cc1.
What is the InChIKey of 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[(Z)-2-(4-methoxyphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene?
The InChIKey is KTOOUEMQFPQWTD-MJGXADGJSA-N. The full InChI is InChI=1S/C67H48F6O8S2/c1-45-13-37-59(38-14-45)82(74,75)60-39-33-57(34-40-60)80-54-27-19-50(20-28-54)65(66(68,69)70,67(71,72)73)51-21-29-55(30-22-51)81-58-35-43-62(44-36-58)83(76,77)61-41-31-56(32-42-61)79-53-25-17-49(18-26-53)64(47-11-7-4-8-12-47)63(46-9-5-3-6-10-46)48-15-23-52(78-2)24-16-48/h3-44H,1-2H3/b64-63-.
What are the key properties of 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[(Z)-2-(4-methoxyphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene?
1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[(Z)-2-(4-methoxyphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene has a molecular weight of 1159.23 g/mol, XLogP of 17.46, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[(Z)-2-(4-methoxyphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 59533676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).