2-[4-[4-[2-cyano-3-[4-[1,1,1-trifluoro-2-[4-[4-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]sulfonylphenoxy]-6-methylbenzonitrile

C70H50F6N2O10S2 — CID 58340319

IUPAC2-[4-[4-[2-cyano-3-[4-[1,1,1-trifluoro-2-[4-[4-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]sulfonylphenoxy]-6-methylbenzonitrile
SMILESCOc1ccc(C(C)(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(c6ccc(Oc7cccc(Oc8ccc(S(=O)(=O)c9ccc(Oc%10cccc(C)c%10C#N)cc9)cc8)c7C#N)cc6)C(F)(F)F)cc5)cc4)cc3)cc2)C(F)(F)F)cc1
InChIInChI=1S/C70H50F6N2O10S2/c1-45-7-5-8-64(62(45)43-77)86-56-31-39-60(40-32-56)90(81,82)61-41-33-57(34-42-61)88-66-10-6-9-65(63(66)44-78)87-55-25-17-49(18-26-55)68(3,70(74,75)76)48-15-23-52(24-16-48)85-54-29-37-59(38-30-54)89(79,80)58-35-27-53(28-36-58)84-51-21-13-47(14-22-51)67(2,69(71,72)73)46-11-19-50(83-4)20-12-46/h5-42H,1-4H3
InChIKeyKKEQLHFOOVZYTD-UHFFFAOYSA-N
MW1257.30 g/mol
LogP18.11
Rot. Bonds19

About 2-[4-[4-[2-cyano-3-[4-[1,1,1-trifluoro-2-[4-[4-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]sulfonylphenoxy]-6-methylbenzonitrile

2-[4-[4-[2-cyano-3-[4-[1,1,1-trifluoro-2-[4-[4-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]sulfonylphenoxy]-6-methylbenzonitrile (PubChem CID 58340319) has the molecular formula C70H50F6N2O10S2 and a molecular weight of 1257.30 g/mol. Its IUPAC name is 2-[4-[4-[2-cyano-3-[4-[1,1,1-trifluoro-2-[4-[4-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]sulfonylphenoxy]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[4-[4-[2-cyano-3-[4-[1,1,1-trifluoro-2-[4-[4-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]sulfonylphenoxy]-6-methylbenzonitrile
PubChem CID58340319
Molecular FormulaC70H50F6N2O10S2
Molecular Weight1257.30 g/mol
Exact Mass1256.28
IUPAC Name2-[4-[4-[2-cyano-3-[4-[1,1,1-trifluoro-2-[4-[4-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]sulfonylphenoxy]-6-methylbenzonitrile
SMILESCOc1ccc(C(C)(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(c6ccc(Oc7cccc(Oc8ccc(S(=O)(=O)c9ccc(Oc%10cccc(C)c%10C#N)cc9)cc8)c7C#N)cc6)C(F)(F)F)cc5)cc4)cc3)cc2)C(F)(F)F)cc1
InChIInChI=1S/C70H50F6N2O10S2/c1-45-7-5-8-64(62(45)43-77)86-56-31-39-60(40-32-56)90(81,82)61-41-33-57(34-42-61)88-66-10-6-9-65(63(66)44-78)87-55-25-17-49(18-26-55)68(3,70(74,75)76)48-15-23-52(24-16-48)85-54-29-37-59(38-30-54)89(79,80)58-35-27-53(28-36-58)84-51-21-13-47(14-22-51)67(2,69(71,72)73)46-11-19-50(83-4)20-12-46/h5-42H,1-4H3
InChIKeyKKEQLHFOOVZYTD-UHFFFAOYSA-N
XLogP18.11
TPSA171.24 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001257.30
LogP ≤ 518.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-[4-[4-[2-cyano-3-[4-[1,1,1-trifluoro-2-[4-[4-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]sulfonylphenoxy]-6-methylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-cyano-3-[4-[1,1,1-trifluoro-2-[4-[4-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]sulfonylphenoxy]-6-methylbenzonitrile?
The IUPAC name of 2-[4-[4-[2-cyano-3-[4-[1,1,1-trifluoro-2-[4-[4-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]sulfonylphenoxy]-6-methylbenzonitrile (CID 58340319) is 2-[4-[4-[2-cyano-3-[4-[1,1,1-trifluoro-2-[4-[4-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]sulfonylphenoxy]-6-methylbenzonitrile.
What is the SMILES notation for 2-[4-[4-[2-cyano-3-[4-[1,1,1-trifluoro-2-[4-[4-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]sulfonylphenoxy]-6-methylbenzonitrile?
The canonical SMILES for 2-[4-[4-[2-cyano-3-[4-[1,1,1-trifluoro-2-[4-[4-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]sulfonylphenoxy]-6-methylbenzonitrile is COc1ccc(C(C)(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(c6ccc(Oc7cccc(Oc8ccc(S(=O)(=O)c9ccc(Oc%10cccc(C)c%10C#N)cc9)cc8)c7C#N)cc6)C(F)(F)F)cc5)cc4)cc3)cc2)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[4-[2-cyano-3-[4-[1,1,1-trifluoro-2-[4-[4-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]sulfonylphenoxy]-6-methylbenzonitrile?
The InChIKey is KKEQLHFOOVZYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H50F6N2O10S2/c1-45-7-5-8-64(62(45)43-77)86-56-31-39-60(40-32-56)90(81,82)61-41-33-57(34-42-61)88-66-10-6-9-65(63(66)44-78)87-55-25-17-49(18-26-55)68(3,70(74,75)76)48-15-23-52(24-16-48)85-54-29-37-59(38-30-54)89(79,80)58-35-27-53(28-36-58)84-51-21-13-47(14-22-51)67(2,69(71,72)73)46-11-19-50(83-4)20-12-46/h5-42H,1-4H3.
What are the key properties of 2-[4-[4-[2-cyano-3-[4-[1,1,1-trifluoro-2-[4-[4-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]sulfonylphenoxy]-6-methylbenzonitrile?
2-[4-[4-[2-cyano-3-[4-[1,1,1-trifluoro-2-[4-[4-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]sulfonylphenoxy]-6-methylbenzonitrile has a molecular weight of 1257.30 g/mol, XLogP of 18.11, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-cyano-3-[4-[1,1,1-trifluoro-2-[4-[4-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]sulfonylphenoxy]-6-methylbenzonitrile is sourced from PubChem (CID 58340319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).